(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C24H32N4O — CID 118755628

IUPAC(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3cccc4nccnc34)CC[C@@H]2N1CC1CCCCC1
InChIInChI=1S/C24H32N4O/c29-23-10-9-19-16-27(17-20-7-4-8-21-24(20)26-13-12-25-21)14-11-22(19)28(23)15-18-5-2-1-3-6-18/h4,7-8,12-13,18-19,22H,1-3,5-6,9-11,14-17H2/t19-,22+/m1/s1
InChIKeyJYLCGORIEUUALH-KNQAVFIVSA-N
MW392.55 g/mol
LogP4.02
Rot. Bonds4

About (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 118755628) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID118755628
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3cccc4nccnc34)CC[C@@H]2N1CC1CCCCC1
InChIInChI=1S/C24H32N4O/c29-23-10-9-19-16-27(17-20-7-4-8-21-24(20)26-13-12-25-21)14-11-22(19)28(23)15-18-5-2-1-3-6-18/h4,7-8,12-13,18-19,22H,1-3,5-6,9-11,14-17H2/t19-,22+/m1/s1
InChIKeyJYLCGORIEUUALH-KNQAVFIVSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275514
[1-(quinoxalin-5-ylmethyl)azetidin-3-yl]methanol
CID 104614276
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154885326
N-(quinoxalin-5-ylmethyl)cycloheptanamine
CID 104614220
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95728190
(4aS,8aR)-6-[(2-amino-3-pyridinyl)methyl]-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70726408
(4aS,8aR)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885462
(4aS,8aR)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133121357
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(3S)-1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one
CID 42567239
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188
(4aR,8aS)-6-[(2,4-dimethylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42237410

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 118755628) is (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(Cc3cccc4nccnc34)CC[C@@H]2N1CC1CCCCC1.
What is the InChIKey of (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JYLCGORIEUUALH-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H32N4O/c29-23-10-9-19-16-27(17-20-7-4-8-21-24(20)26-13-12-25-21)14-11-22(19)28(23)15-18-5-2-1-3-6-18/h4,7-8,12-13,18-19,22H,1-3,5-6,9-11,14-17H2/t19-,22+/m1/s1.
What are the key properties of (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 392.55 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(cyclohexylmethyl)-6-(quinoxalin-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 118755628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).