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

C26H33N3O2 — CID 42238884

IUPAC(4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc2ccccc2n1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1
InChIInChI=1S/C26H33N3O2/c30-25-13-11-21-18-28(26(31)23-12-10-20-8-4-5-9-22(20)27-23)16-15-24(21)29(25)17-14-19-6-2-1-3-7-19/h4-5,8-10,12,19,21,24H,1-3,6-7,11,13-18H2/t21-,24+/m1/s1
InChIKeySVRBWEPUIZQGIN-QPPBQGQZSA-N
MW419.57 g/mol
LogP4.66
Rot. Bonds4

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

(4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42238884) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42238884
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc2ccccc2n1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1
InChIInChI=1S/C26H33N3O2/c30-25-13-11-21-18-28(26(31)23-12-10-20-8-4-5-9-22(20)27-23)16-15-24(21)29(25)17-14-19-6-2-1-3-7-19/h4-5,8-10,12,19,21,24H,1-3,6-7,11,13-18H2/t21-,24+/m1/s1
InChIKeySVRBWEPUIZQGIN-QPPBQGQZSA-N
XLogP4.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-quinolin-2-ylmethanone
CID 102978482
(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
1-(quinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 16792484
(3R)-1-(quinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 30121810
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
[4-(chloromethyl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 63398231
(3-phenylazepan-1-yl)-quinolin-2-ylmethanone
CID 90608386
(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)-6-(6-oxo-1H-pyrazine-3-carbonyl)-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70733695
4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
CID 56877971
1-(quinoline-2-carbonyl)piperidin-4-one
CID 2556285
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42238884) is (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccc2ccccc2n1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1.
What is the InChIKey of (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is SVRBWEPUIZQGIN-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-25-13-11-21-18-28(26(31)23-12-10-20-8-4-5-9-22(20)27-23)16-15-24(21)29(25)17-14-19-6-2-1-3-7-19/h4-5,8-10,12,19,21,24H,1-3,6-7,11,13-18H2/t21-,24+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 419.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2-cyclohexylethyl)-6-(quinoline-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42238884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).