2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide

C24H42N4O4 — CID 53299453

IUPAC2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCOCCCN1C(=O)C(CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C
InChIInChI=1S/C24H42N4O4/c1-19-21(24(31)27-13-7-5-6-8-14-27)17-20(23(30)28(19)15-10-16-32-4)18-22(29)25-11-9-12-26(2)3/h20H,5-18H2,1-4H3,(H,25,29)
InChIKeyQWIMQMJZSYQOHX-UHFFFAOYSA-N
MW450.62 g/mol
LogP2.01
Rot. Bonds11

About 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 53299453) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID53299453
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCOCCCN1C(=O)C(CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C
InChIInChI=1S/C24H42N4O4/c1-19-21(24(31)27-13-7-5-6-8-14-27)17-20(23(30)28(19)15-10-16-32-4)18-22(29)25-11-9-12-26(2)3/h20H,5-18H2,1-4H3,(H,25,29)
InChIKeyQWIMQMJZSYQOHX-UHFFFAOYSA-N
XLogP2.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 53299453) is 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide is COCCCN1C(=O)C(CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C.
What is the InChIKey of 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is QWIMQMJZSYQOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-19-21(24(31)27-13-7-5-6-8-14-27)17-20(23(30)28(19)15-10-16-32-4)18-22(29)25-11-9-12-26(2)3/h20H,5-18H2,1-4H3,(H,25,29).
What are the key properties of 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 450.62 g/mol, XLogP of 2.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepane-1-carbonyl)-1-(3-methoxypropyl)-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 53299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).