1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one

C17H27N3O2 — CID 56889027

IUPAC1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-14-6-4-8-17(22)20(14)13-10-16(21)19-11-5-7-15(9-12-19)18(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3
InChIKeyBHHVIEGDTNWHFG-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.49
Rot. Bonds4

About 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one

1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one (PubChem CID 56889027) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
PubChem CID56889027
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-14-6-4-8-17(22)20(14)13-10-16(21)19-11-5-7-15(9-12-19)18(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3
InChIKeyBHHVIEGDTNWHFG-UHFFFAOYSA-N
XLogP1.49
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one (CID 56889027) is 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCC(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The InChIKey is BHHVIEGDTNWHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14-6-4-8-17(22)20(14)13-10-16(21)19-11-5-7-15(9-12-19)18(2)3/h4,6,8,15H,5,7,9-13H2,1-3H3.
What are the key properties of 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one?
1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one has a molecular weight of 305.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 56889027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).