3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one

C27H35ClN4O3 — CID 42485215

IUPAC3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
SMILESCC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C27H35ClN4O3/c1-20(2)17-29-18-23(26(34)31-10-5-3-4-6-11-31)25(33)24(19-29)27(35)32-14-12-30(13-15-32)22-9-7-8-21(28)16-22/h7-9,16,18-20H,3-6,10-15,17H2,1-2H3
InChIKeyBDBUVPSXWMDZOB-UHFFFAOYSA-N
MW499.06 g/mol
LogP4.14
Rot. Bonds5

About 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one

3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one (PubChem CID 42485215) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
PubChem CID42485215
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Name3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one
SMILESCC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C27H35ClN4O3/c1-20(2)17-29-18-23(26(34)31-10-5-3-4-6-11-31)25(33)24(19-29)27(35)32-14-12-30(13-15-32)22-9-7-8-21(28)16-22/h7-9,16,18-20H,3-6,10-15,17H2,1-2H3
InChIKeyBDBUVPSXWMDZOB-UHFFFAOYSA-N
XLogP4.14
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-ethyl-6-methylquinolin-4-one
CID 30132092
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
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(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
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[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
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4-chloro-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26696137
[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959527
(2-chlorofuran-3-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one (CID 42485215) is 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one is CC(C)Cn1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one?
The InChIKey is BDBUVPSXWMDZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-20(2)17-29-18-23(26(34)31-10-5-3-4-6-11-31)25(33)24(19-29)27(35)32-14-12-30(13-15-32)22-9-7-8-21(28)16-22/h7-9,16,18-20H,3-6,10-15,17H2,1-2H3.
What are the key properties of 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one?
3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one has a molecular weight of 499.06 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyridin-4-one is sourced from PubChem (CID 42485215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).