(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H28N6O2 — CID 70718438

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4c(c3)nnn4C)CC[C@H]21
InChIInChI=1S/C20H28N6O2/c1-13(2)6-9-26-17-7-8-25(12-14(17)4-5-18(26)27)20(28)15-10-16-19(21-11-15)24(3)23-22-16/h10-11,13-14,17H,4-9,12H2,1-3H3/t14-,17+/m0/s1
InChIKeyWYKSWTOZSRCYRP-WMLDXEAASA-N
MW384.48 g/mol
LogP1.86
Rot. Bonds4

About (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70718438) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70718438
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3cnc4c(c3)nnn4C)CC[C@H]21
InChIInChI=1S/C20H28N6O2/c1-13(2)6-9-26-17-7-8-25(12-14(17)4-5-18(26)27)20(28)15-10-16-19(21-11-15)24(3)23-22-16/h10-11,13-14,17H,4-9,12H2,1-3H3/t14-,17+/m0/s1
InChIKeyWYKSWTOZSRCYRP-WMLDXEAASA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-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)-6-(1-methylbenzotriazole-5-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897582
(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882598
(4aS,8aR)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70775612
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56892480
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
(4aS,8aR)-1-(3-methylbutyl)-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70767328
(3-methyltriazolo[4,5-b]pyridin-6-yl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 70739574
(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(4-methylphenyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56852465
[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-(3-methyltriazolo[4,5-b]pyridin-6-yl)methanone
CID 95208918
N,N-di(butan-2-yl)-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
CID 86795418

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70718438) is (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-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-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-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)c3cnc4c(c3)nnn4C)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WYKSWTOZSRCYRP-WMLDXEAASA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13(2)6-9-26-17-7-8-25(12-14(17)4-5-18(26)27)20(28)15-10-16-19(21-11-15)24(3)23-22-16/h10-11,13-14,17H,4-9,12H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 384.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylbutyl)-6-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70718438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).