N-[3-[12-[4-[4-(Dimethylamino)piperidin-1-yl]-2-methoxyanilino]-8-oxo-2,4,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI001390

Name

N-[3-[12-[4-[4-(Dimethylamino)piperidin-1-yl]-2-methoxyanilino]-8-oxo-2,4,7,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),3,5,9,11-pentaen-2-yl]phenyl]prop-2-enamide

Molecular Formula

C₃₁H₃₃N₉O₃

Molecular Weight

579.7 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[12-[4-[4-(dimethylamino)-1-piperidyl]-2-methoxy-anilino]-8-oxo-2,4,7,11,13-pentazatricyclo[7.4.0.0^3,7]trideca-1(9),3,5,10,12-pentaen-2-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C31H33N9O3/c1-5-27(41)34-20-7-6-8-23(17-20)40-28-24(29(42)39-16-13-32-31(39)40)19-33-30(36-28)35-25-10-9-22(18-26(25)43-4)38-14-11-21(12-15-38)37(2)3/h5-10,13,16-19,21H,1,11-12,14-15H2,2-4H3,(H,34,41)(H,33,35,36)

InChI Key

NKHMICLDWIUZLX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

579.7 g/mol

Computed by RDKit

logP

4.45

Computed by ALOGPS

logS

-4.15

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

121.92 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.