N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide

C27H31N5O2 — CID 55931891

IUPACN-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide
SMILESCc1ccnc(NC(=O)C2CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)CC2)c1
InChIInChI=1S/C27H31N5O2/c1-19-11-14-28-23(18-19)29-26(33)21-12-16-31(17-13-21)27(34)24-22-10-6-3-7-15-32(22)25(30-24)20-8-4-2-5-9-20/h2,4-5,8-9,11,14,18,21H,3,6-7,10,12-13,15-17H2,1H3,(H,28,29,33)
InChIKeyDHKBQTQDQXCBNN-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.47
Rot. Bonds4

About N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide

N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 55931891) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide
PubChem CID55931891
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide
SMILESCc1ccnc(NC(=O)C2CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)CC2)c1
InChIInChI=1S/C27H31N5O2/c1-19-11-14-28-23(18-19)29-26(33)21-12-16-31(17-13-21)27(34)24-22-10-6-3-7-15-32(22)25(30-24)20-8-4-2-5-9-20/h2,4-5,8-9,11,14,18,21H,3,6-7,10,12-13,15-17H2,1H3,(H,28,29,33)
InChIKeyDHKBQTQDQXCBNN-UHFFFAOYSA-N
XLogP4.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775
N-(4-methyl-2-pyridinyl)-1-(3-phenylfuran-2-carbonyl)piperidine-4-carboxamide
CID 55812819
1-(2-fluorobenzoyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 17019017
N-cyclopropyl-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-3-carboxamide
CID 49351637
3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 45106502
N-(4-methyl-2-pyridinyl)-1-[4-(phenylsulfamoyl)benzoyl]piperidine-4-carboxamide
CID 55813137
1-(4-bromo-2,5-dimethylfuran-3-carbonyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55931766
N-(4-methyl-2-pyridinyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46411285
1-(3-methyl-1-benzofuran-2-carbonyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55931370
1-(2-methoxy-5-methylbenzoyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55930865
N-(4-methyl-2-pyridinyl)-1-[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 55922165
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 22551225

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide (CID 55931891) is N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide is Cc1ccnc(NC(=O)C2CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)CC2)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is DHKBQTQDQXCBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-11-14-28-23(18-19)29-26(33)21-12-16-31(17-13-21)27(34)24-22-10-6-3-7-15-32(22)25(30-24)20-8-4-2-5-9-20/h2,4-5,8-9,11,14,18,21H,3,6-7,10,12-13,15-17H2,1H3,(H,28,29,33).
What are the key properties of N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide?
N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55931891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).