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

C20H29N3O3 — CID 56884849

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@H]21
InChIInChI=1S/C20H29N3O3/c1-14(2)6-11-23-17-8-10-22(13-16(17)4-5-18(23)24)20(26)15-7-9-21(3)19(25)12-15/h7,9,12,14,16-17H,4-6,8,10-11,13H2,1-3H3/t16-,17+/m0/s1
InChIKeyCMQOKOKZGSNJKM-DLBZAZTESA-N
MW359.47 g/mol
LogP1.88
Rot. Bonds4

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

(4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56884849) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56884849
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@H]21
InChIInChI=1S/C20H29N3O3/c1-14(2)6-11-23-17-8-10-22(13-16(17)4-5-18(23)24)20(26)15-7-9-21(3)19(25)12-15/h7,9,12,14,16-17H,4-6,8,10-11,13H2,1-3H3/t16-,17+/m0/s1
InChIKeyCMQOKOKZGSNJKM-DLBZAZTESA-N
XLogP1.88
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS*,8aR*)-1-isobutyl-6-[(2-oxo-1(2H)-pyridinyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56906144
2-(3-Methylbutyl)-8-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70747271
(4aR,8aS)-6-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164634633
(4aR,8aS)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164635667
(4aR,8aS)-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 164635695
(4aR,8aS)-6-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164642381
(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 11507187
(1S,9aS)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 102185676
(4aS,8aS)-1-butyl-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;methane
CID 160069209
ethane;6-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 166129754
ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 166129799
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyridin-2-one
CID 47022673

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56884849) is (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is CMQOKOKZGSNJKM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14(2)6-11-23-17-8-10-22(13-16(17)4-5-18(23)24)20(26)15-7-9-21(3)19(25)12-15/h7,9,12,14,16-17H,4-6,8,10-11,13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylbutyl)-6-(1-methyl-2-oxopyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56884849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).