13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide

C29H26BrCl2N3O2 — CID 159619713

IUPAC13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide
SMILESBr.CNC(=O)c1ncccc1CCc1cccc(Cl)c1.O=C1c2ccc(Cl)cc2CCc2cccnc21
InChIInChI=1S/C15H15ClN2O.C14H10ClNO.BrH/c1-17-15(19)14-12(5-3-9-18-14)8-7-11-4-2-6-13(16)10-11;15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17;/h2-6,9-10H,7-8H2,1H3,(H,17,19);1-2,5-8H,3-4H2;1H
InChIKeyAGERIQPRTZFDAN-UHFFFAOYSA-N
MW599.36 g/mol
LogP6.52
Rot. Bonds4

About 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide

13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide (PubChem CID 159619713) has the molecular formula C29H26BrCl2N3O2 and a molecular weight of 599.36 g/mol. Its IUPAC name is 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide.

Molecular Properties

Compound Name13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide
PubChem CID159619713
Molecular FormulaC29H26BrCl2N3O2
Molecular Weight599.36 g/mol
Exact Mass597.06
IUPAC Name13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide
SMILESBr.CNC(=O)c1ncccc1CCc1cccc(Cl)c1.O=C1c2ccc(Cl)cc2CCc2cccnc21
InChIInChI=1S/C15H15ClN2O.C14H10ClNO.BrH/c1-17-15(19)14-12(5-3-9-18-14)8-7-11-4-2-6-13(16)10-11;15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17;/h2-6,9-10H,7-8H2,1H3,(H,17,19);1-2,5-8H,3-4H2;1H
InChIKeyAGERIQPRTZFDAN-UHFFFAOYSA-N
XLogP6.52
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.36
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide with MolForge

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Related Compounds

N-methyl-3-[2-(3-methylphenyl)ethyl]pyridine-2-carboxamide
CID 18338468
14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one
CID 142002139
3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonyl chloride
CID 21355676
N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide
CID 159745684
6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
CID 142278146
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile;[3-[2-(3-methylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
CID 157474391
N-tert-butyl-3-(2-phenylethyl)pyridine-2-carboxamide
CID 14716816
CID 89157201
CID 89157201
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbohydrazide
CID 171109565

Frequently Asked Questions

What is the IUPAC name of 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide?
The IUPAC name of 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide (CID 159619713) is 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide.
What is the SMILES notation for 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide?
The canonical SMILES for 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide is Br.CNC(=O)c1ncccc1CCc1cccc(Cl)c1.O=C1c2ccc(Cl)cc2CCc2cccnc21.
What is the InChIKey of 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide?
The InChIKey is AGERIQPRTZFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O.C14H10ClNO.BrH/c1-17-15(19)14-12(5-3-9-18-14)8-7-11-4-2-6-13(16)10-11;15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17;/h2-6,9-10H,7-8H2,1H3,(H,17,19);1-2,5-8H,3-4H2;1H.
What are the key properties of 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide?
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide has a molecular weight of 599.36 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide is sourced from PubChem (CID 159619713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).