azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone

C25H31N3O2 — CID 46390269

IUPACazepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
SMILESCc1ccccc1-c1ncccc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C25H31N3O2/c1-19-9-4-5-10-21(19)23-22(11-8-14-26-23)25(30)28-17-12-20(13-18-28)24(29)27-15-6-2-3-7-16-27/h4-5,8-11,14,20H,2-3,6-7,12-13,15-18H2,1H3
InChIKeyLTWBAXNURVRCDT-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.31
Rot. Bonds3

About azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 46390269) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
PubChem CID46390269
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Nameazepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
SMILESCc1ccccc1-c1ncccc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C25H31N3O2/c1-19-9-4-5-10-21(19)23-22(11-8-14-26-23)25(30)28-17-12-20(13-18-28)24(29)27-15-6-2-3-7-16-27/h4-5,8-11,14,20H,2-3,6-7,12-13,15-18H2,1H3
InChIKeyLTWBAXNURVRCDT-UHFFFAOYSA-N
XLogP4.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cycloheptyl-1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidine-4-carboxamide
CID 46390267
[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 50832568
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
N-(1-benzylpiperidin-4-yl)-1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidine-4-carboxamide
CID 50832528
azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone
CID 31611501
[2-[2-(2-methylpropoxy)phenyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 74244180
[1-(2-methylbenzoyl)piperidin-4-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 18133999
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255
[1-(benzo[f]quinoline-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55758585
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone (CID 46390269) is azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone is Cc1ccccc1-c1ncccc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is LTWBAXNURVRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19-9-4-5-10-21(19)23-22(11-8-14-26-23)25(30)28-17-12-20(13-18-28)24(29)27-15-6-2-3-7-16-27/h4-5,8-11,14,20H,2-3,6-7,12-13,15-18H2,1H3.
What are the key properties of azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 405.54 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46390269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).