1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

C27H33N3O2 — CID 131685769

IUPAC1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESO=C(C1CCCCC1)N1CCC2(CC1)Cc1ccccc1CN(Cc1cccnc1)C2=O
InChIInChI=1S/C27H33N3O2/c31-25(22-8-2-1-3-9-22)29-15-12-27(13-16-29)17-23-10-4-5-11-24(23)20-30(26(27)32)19-21-7-6-14-28-18-21/h4-7,10-11,14,18,22H,1-3,8-9,12-13,15-17,19-20H2
InChIKeyPMKSLCYPPOZGRL-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.36
Rot. Bonds3

About 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 131685769) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID131685769
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESO=C(C1CCCCC1)N1CCC2(CC1)Cc1ccccc1CN(Cc1cccnc1)C2=O
InChIInChI=1S/C27H33N3O2/c31-25(22-8-2-1-3-9-22)29-15-12-27(13-16-29)17-23-10-4-5-11-24(23)20-30(26(27)32)19-21-7-6-14-28-18-21/h4-7,10-11,14,18,22H,1-3,8-9,12-13,15-17,19-20H2
InChIKeyPMKSLCYPPOZGRL-UHFFFAOYSA-N
XLogP4.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[2-(4-chlorophenyl)cyclopropanecarbonyl]-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131682418
cyclopentanecarboxamide;8-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142988082
cyclohexyl-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067150
(4,4-difluoropiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 155975853
cyclohexyl-[(3R)-3-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 125009836
cyclopentyl-[1'-(pyridin-3-ylmethyl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134789983
7-(cyclobutylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472901
7-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472911
(5R)-N-(2-chlorophenyl)-6-oxo-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 95713837
2-[(4-methylphenyl)methyl]-1'-(4-phenoxybenzoyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685744
2-(furan-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45233209
(5S)-9-(furan-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896931

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 131685769) is 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is O=C(C1CCCCC1)N1CCC2(CC1)Cc1ccccc1CN(Cc1cccnc1)C2=O.
What is the InChIKey of 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is PMKSLCYPPOZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c31-25(22-8-2-1-3-9-22)29-15-12-27(13-16-29)17-23-10-4-5-11-24(23)20-30(26(27)32)19-21-7-6-14-28-18-21/h4-7,10-11,14,18,22H,1-3,8-9,12-13,15-17,19-20H2.
What are the key properties of 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 431.58 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclohexanecarbonyl)-2-(pyridin-3-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 131685769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).