1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C25H32N4O2 — CID 110230056

IUPAC1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccncc2)C1)N1CCCCC1
InChIInChI=1S/C25H32N4O2/c1-19(28-14-5-2-6-15-28)25(31)29-16-13-27-24(30)22(18-29)17-21-7-3-4-8-23(21)20-9-11-26-12-10-20/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,27,30)
InChIKeyGLVGSWVHYNAPSC-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230056) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230056
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccncc2)C1)N1CCCCC1
InChIInChI=1S/C25H32N4O2/c1-19(28-14-5-2-6-15-28)25(31)29-16-13-27-24(30)22(18-29)17-21-7-3-4-8-23(21)20-9-11-26-12-10-20/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,27,30)
InChIKeyGLVGSWVHYNAPSC-UHFFFAOYSA-N
XLogP2.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92551309
1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230064
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230057
(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572685
(6S)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572684
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92560289
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230056) is 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CC(C(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccncc2)C1)N1CCCCC1.
What is the InChIKey of 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GLVGSWVHYNAPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19(28-14-5-2-6-15-28)25(31)29-16-13-27-24(30)22(18-29)17-21-7-3-4-8-23(21)20-9-11-26-12-10-20/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,27,30).
What are the key properties of 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 420.56 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).