[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone

C33H28ClN5O2 — CID 54050651

IUPAC[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone
SMILESCc1nc2c(-c3ccc(C(=O)N4CCC(=C5c6ccc(Cl)cc6CC(O)c6cccnc65)CC4)cc3)nccc2[nH]1
InChIInChI=1S/C33H28ClN5O2/c1-19-37-27-10-14-36-30(32(27)38-19)21-4-6-22(7-5-21)33(41)39-15-11-20(12-16-39)29-25-9-8-24(34)17-23(25)18-28(40)26-3-2-13-35-31(26)29/h2-10,13-14,17,28,40H,11-12,15-16,18H2,1H3,(H,37,38)
InChIKeyLSQJGXCTEQHQMK-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.31
Rot. Bonds2

About [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone

[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone (PubChem CID 54050651) has the molecular formula C33H28ClN5O2 and a molecular weight of 562.07 g/mol. Its IUPAC name is [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone
PubChem CID54050651
Molecular FormulaC33H28ClN5O2
Molecular Weight562.07 g/mol
Exact Mass561.19
IUPAC Name[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone
SMILESCc1nc2c(-c3ccc(C(=O)N4CCC(=C5c6ccc(Cl)cc6CC(O)c6cccnc65)CC4)cc3)nccc2[nH]1
InChIInChI=1S/C33H28ClN5O2/c1-19-37-27-10-14-36-30(32(27)38-19)21-4-6-22(7-5-21)33(41)39-15-11-20(12-16-39)29-25-9-8-24(34)17-23(25)18-28(40)26-3-2-13-35-31(26)29/h2-10,13-14,17,28,40H,11-12,15-16,18H2,1H3,(H,37,38)
InChIKeyLSQJGXCTEQHQMK-UHFFFAOYSA-N
XLogP6.31
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone?
The IUPAC name of [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone (CID 54050651) is [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone.
What is the SMILES notation for [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone?
The canonical SMILES for [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone is Cc1nc2c(-c3ccc(C(=O)N4CCC(=C5c6ccc(Cl)cc6CC(O)c6cccnc65)CC4)cc3)nccc2[nH]1.
What is the InChIKey of [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone?
The InChIKey is LSQJGXCTEQHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O2/c1-19-37-27-10-14-36-30(32(27)38-19)21-4-6-22(7-5-21)33(41)39-15-11-20(12-16-39)29-25-9-8-24(34)17-23(25)18-28(40)26-3-2-13-35-31(26)29/h2-10,13-14,17,28,40H,11-12,15-16,18H2,1H3,(H,37,38).
What are the key properties of [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone?
[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone has a molecular weight of 562.07 g/mol, XLogP of 6.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)phenyl]methanone is sourced from PubChem (CID 54050651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).