[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone

C23H27ClN4O2 — CID 133270887

IUPAC[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1cnc(N2CCCN(C(=O)c3ccccc3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C23H27ClN4O2/c24-20-16-19(23(30)27-10-5-2-6-11-27)17-25-21(20)26-12-7-13-28(15-14-26)22(29)18-8-3-1-4-9-18/h1,3-4,8-9,16-17H,2,5-7,10-15H2
InChIKeyWAVDVHGMUZIDOZ-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.71
Rot. Bonds3

About [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 133270887) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID133270887
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1cnc(N2CCCN(C(=O)c3ccccc3)CC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C23H27ClN4O2/c24-20-16-19(23(30)27-10-5-2-6-11-27)17-25-21(20)26-12-7-13-28(15-14-26)22(29)18-8-3-1-4-9-18/h1,3-4,8-9,16-17H,2,5-7,10-15H2
InChIKeyWAVDVHGMUZIDOZ-UHFFFAOYSA-N
XLogP3.71
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912
[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 138387802
[5-chloro-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133327550
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133322869
[5-chloro-6-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10320691
[5-chloro-6-[2-(2-methylphenyl)morpholin-4-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133354115
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
[5-chloro-6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271248

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 133270887) is [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1cnc(N2CCCN(C(=O)c3ccccc3)CC2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is WAVDVHGMUZIDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c24-20-16-19(23(30)27-10-5-2-6-11-27)17-25-21(20)26-12-7-13-28(15-14-26)22(29)18-8-3-1-4-9-18/h1,3-4,8-9,16-17H,2,5-7,10-15H2.
What are the key properties of [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 426.95 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 133270887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).