11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one

C29H32ClN3O3 — CID 163719581

IUPAC11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one
SMILESCOc1ccc2c(c1)C(CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1C(=O)N2C
InChIInChI=1S/C29H32ClN3O3/c1-32-26-12-11-22(36-2)19-25(26)23(24-5-3-15-31-27(24)28(32)34)6-4-16-33-17-13-29(35,14-18-33)20-7-9-21(30)10-8-20/h3,5,7-12,15,19,23,35H,4,6,13-14,16-18H2,1-2H3
InChIKeyKQIXNPKBUCOWOV-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.23
Rot. Bonds6

About 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one (PubChem CID 163719581) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one.

Molecular Properties

Compound Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one
PubChem CID163719581
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one
SMILESCOc1ccc2c(c1)C(CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1C(=O)N2C
InChIInChI=1S/C29H32ClN3O3/c1-32-26-12-11-22(36-2)19-25(26)23(24-5-3-15-31-27(24)28(32)34)6-4-16-33-17-13-29(35,14-18-33)20-7-9-21(30)10-8-20/h3,5,7-12,15,19,23,35H,4,6,13-14,16-18H2,1-2H3
InChIKeyKQIXNPKBUCOWOV-UHFFFAOYSA-N
XLogP5.23
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one?
The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one (CID 163719581) is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one.
What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one?
The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one is COc1ccc2c(c1)C(CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1C(=O)N2C.
What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one?
The InChIKey is KQIXNPKBUCOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-32-26-12-11-22(36-2)19-25(26)23(24-5-3-15-31-27(24)28(32)34)6-4-16-33-17-13-29(35,14-18-33)20-7-9-21(30)10-8-20/h3,5,7-12,15,19,23,35H,4,6,13-14,16-18H2,1-2H3.
What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one?
11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one has a molecular weight of 506.05 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-9-methoxy-6-methyl-11H-pyrido[2,3-c][1]benzazepin-5-one is sourced from PubChem (CID 163719581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).