5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide

C25H32ClN3O3 — CID 45214878

IUPAC5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide
SMILESCCC(C)n1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H32ClN3O3/c1-3-18(2)29-16-21(24(31)27-13-12-19-8-10-20(26)11-9-19)23(30)22(17-29)25(32)28-14-6-4-5-7-15-28/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,27,31)
InChIKeyKUGYGHALLQHAQQ-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.46
Rot. Bonds7

About 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide

5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide (PubChem CID 45214878) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide
PubChem CID45214878
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide
SMILESCCC(C)n1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H32ClN3O3/c1-3-18(2)29-16-21(24(31)27-13-12-19-8-10-20(26)11-9-19)23(30)22(17-29)25(32)28-14-6-4-5-7-15-28/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,27,31)
InChIKeyKUGYGHALLQHAQQ-UHFFFAOYSA-N
XLogP4.46
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide (CID 45214878) is 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide is CCC(C)n1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide?
The InChIKey is KUGYGHALLQHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-3-18(2)29-16-21(24(31)27-13-12-19-8-10-20(26)11-9-19)23(30)22(17-29)25(32)28-14-6-4-5-7-15-28/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,27,31).
What are the key properties of 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide?
5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-1-butan-2-yl-N-[2-(4-chlorophenyl)ethyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 45214878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).