1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid

C32H53N3O4 — CID 159228978

IUPAC1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
SMILESCCCCCCCCCCNC(CC)(CC)C(=O)N1CCC1.O=C(O)c1ccc(C2CC2)c(OCC2CC2)n1
InChIInChI=1S/C19H38N2O.C13H15NO3/c1-4-7-8-9-10-11-12-13-15-20-19(5-2,6-3)18(22)21-16-14-17-21;15-13(16)11-6-5-10(9-3-4-9)12(14-11)17-7-8-1-2-8/h20H,4-17H2,1-3H3;5-6,8-9H,1-4,7H2,(H,15,16)
InChIKeyKSQOUDXGNRPCFU-UHFFFAOYSA-N
MW543.79 g/mol
LogP6.95
Rot. Bonds18

About 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid

1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid (PubChem CID 159228978) has the molecular formula C32H53N3O4 and a molecular weight of 543.79 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
PubChem CID159228978
Molecular FormulaC32H53N3O4
Molecular Weight543.79 g/mol
Exact Mass543.40
IUPAC Name1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
SMILESCCCCCCCCCCNC(CC)(CC)C(=O)N1CCC1.O=C(O)c1ccc(C2CC2)c(OCC2CC2)n1
InChIInChI=1S/C19H38N2O.C13H15NO3/c1-4-7-8-9-10-11-12-13-15-20-19(5-2,6-3)18(22)21-16-14-17-21;15-13(16)11-6-5-10(9-3-4-9)12(14-11)17-7-8-1-2-8/h20H,4-17H2,1-3H3;5-6,8-9H,1-4,7H2,(H,15,16)
InChIKeyKSQOUDXGNRPCFU-UHFFFAOYSA-N
XLogP6.95
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-cyclopropyl-6-(cyclopropylmethoxy)-N-(3-ethyl-4-oxohexan-3-yl)pyridine-2-carboxamide
CID 148777129
5-cyclopropyl-6-(cyclopropylmethoxy)-N-[3-(2-methoxyethylcarbamoyl)pentan-3-yl]pyridine-2-carboxamide
CID 71093563
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]decan-1-amine
CID 158306261
5-cyclopropyl-6-(cyclopropylmethoxy)-N-[(2R)-1-hydroxy-2,3-dimethylbutan-2-yl]pyridine-2-carboxamide
CID 71105647
methyl (2S)-3-cyclopropyl-2-[[5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carbonyl]amino]propanoate
CID 71087544
6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine
CID 162002129
5-cyclopropyl-6-(cyclopropylmethoxy)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 71087382
5-amino-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
CID 114408700
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine
CID 158760826
5-cyclopropyl-6-(cyclopropylmethoxy)-N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyridine-2-carboxamide
CID 71105707
5-cyclopropyl-6-(cyclopropylmethoxy)-N-[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 71105657
(1R)-1-[[5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carbonyl]amino]-2,2-dimethyl-N-(methylamino)propan-1-amine oxide
CID 163728943

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid (CID 159228978) is 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid is CCCCCCCCCCNC(CC)(CC)C(=O)N1CCC1.O=C(O)c1ccc(C2CC2)c(OCC2CC2)n1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid?
The InChIKey is KSQOUDXGNRPCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O.C13H15NO3/c1-4-7-8-9-10-11-12-13-15-20-19(5-2,6-3)18(22)21-16-14-17-21;15-13(16)11-6-5-10(9-3-4-9)12(14-11)17-7-8-1-2-8/h20H,4-17H2,1-3H3;5-6,8-9H,1-4,7H2,(H,15,16).
What are the key properties of 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid?
1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid has a molecular weight of 543.79 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(decylamino)-2-ethylbutan-1-one;5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 159228978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).