(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H30N2O — CID 133118456

IUPAC(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(CC=C(C)C)CC[C@H]21
InChIInChI=1S/C17H30N2O/c1-4-5-10-19-16-9-12-18(11-8-14(2)3)13-15(16)6-7-17(19)20/h8,15-16H,4-7,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyYMDCCYPYFSBWCD-JKSUJKDBSA-N
MW278.44 g/mol
LogP3.07
Rot. Bonds5

About (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133118456) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133118456
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(CC=C(C)C)CC[C@H]21
InChIInChI=1S/C17H30N2O/c1-4-5-10-19-16-9-12-18(11-8-14(2)3)13-15(16)6-7-17(19)20/h8,15-16H,4-7,9-13H2,1-3H3/t15-,16+/m0/s1
InChIKeyYMDCCYPYFSBWCD-JKSUJKDBSA-N
XLogP3.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902353
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837
(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56895605
(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882378
(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154886105
(4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56909236
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908673
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56909036

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133118456) is (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(CC=C(C)C)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YMDCCYPYFSBWCD-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-5-10-19-16-9-12-18(11-8-14(2)3)13-15(16)6-7-17(19)20/h8,15-16H,4-7,9-13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 278.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133118456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).