(4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H27N3O3 — CID 56907774

IUPAC(4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H27N3O3/c1-12(2)10-22-16-8-9-21(11-14(16)5-7-17(22)23)19(25)15-6-4-13(3)20-18(15)24/h4,6,12,14,16H,5,7-11H2,1-3H3,(H,20,24)/t14-,16+/m0/s1
InChIKeyWKVMMRHXJLKTPX-GOEBONIOSA-N
MW345.44 g/mol
LogP1.79
Rot. Bonds3

About (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56907774) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56907774
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H27N3O3/c1-12(2)10-22-16-8-9-21(11-14(16)5-7-17(22)23)19(25)15-6-4-13(3)20-18(15)24/h4,6,12,14,16H,5,7-11H2,1-3H3,(H,20,24)/t14-,16+/m0/s1
InChIKeyWKVMMRHXJLKTPX-GOEBONIOSA-N
XLogP1.79
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56907774) is (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1.
What is the InChIKey of (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WKVMMRHXJLKTPX-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)10-22-16-8-9-21(11-14(16)5-7-17(22)23)19(25)15-6-4-13(3)20-18(15)24/h4,6,12,14,16H,5,7-11H2,1-3H3,(H,20,24)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56907774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).