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

C19H27N3O3 — CID 56914444

IUPAC(4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@H]21
InChIInChI=1S/C19H27N3O3/c1-13(2)11-22-16-7-9-21(12-15(16)4-5-17(22)23)19(25)14-6-8-20(3)18(24)10-14/h6,8,10,13,15-16H,4-5,7,9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyDIPPPHNUPMNUBR-JKSUJKDBSA-N
MW345.44 g/mol
LogP1.49
Rot. Bonds3

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

(4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56914444) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56914444
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@H]21
InChIInChI=1S/C19H27N3O3/c1-13(2)11-22-16-7-9-21(12-15(16)4-5-17(22)23)19(25)14-6-8-20(3)18(24)10-14/h6,8,10,13,15-16H,4-5,7,9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyDIPPPHNUPMNUBR-JKSUJKDBSA-N
XLogP1.49
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-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-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56914444) is (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-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-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is DIPPPHNUPMNUBR-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)11-22-16-7-9-21(12-15(16)4-5-17(22)23)19(25)14-6-8-20(3)18(24)10-14/h6,8,10,13,15-16H,4-5,7,9,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1-methyl-2-oxopyridine-4-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 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56914444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).