(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

C24H36N2O4 — CID 91925338

IUPAC(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]23CCCC[C@H]2N(CCC(C)C)C(=O)CC3)c1OC
InChIInChI=1S/C24H36N2O4/c1-17(2)12-15-26-20-10-5-6-13-24(20,14-11-21(26)27)23(28)25-16-18-8-7-9-19(29-3)22(18)30-4/h7-9,17,20H,5-6,10-16H2,1-4H3,(H,25,28)/t20-,24-/m1/s1
InChIKeyIEQCJEPLJAFKNO-HYBUGGRVSA-N
MW416.56 g/mol
LogP3.92
Rot. Bonds8

About (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925338) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925338
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@]23CCCC[C@H]2N(CCC(C)C)C(=O)CC3)c1OC
InChIInChI=1S/C24H36N2O4/c1-17(2)12-15-26-20-10-5-6-13-24(20,14-11-21(26)27)23(28)25-16-18-8-7-9-19(29-3)22(18)30-4/h7-9,17,20H,5-6,10-16H2,1-4H3,(H,25,28)/t20-,24-/m1/s1
InChIKeyIEQCJEPLJAFKNO-HYBUGGRVSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925338) is (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is COc1cccc(CNC(=O)[C@@]23CCCC[C@H]2N(CCC(C)C)C(=O)CC3)c1OC.
What is the InChIKey of (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is IEQCJEPLJAFKNO-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-17(2)12-15-26-20-10-5-6-13-24(20,14-11-21(26)27)23(28)25-16-18-8-7-9-19(29-3)22(18)30-4/h7-9,17,20H,5-6,10-16H2,1-4H3,(H,25,28)/t20-,24-/m1/s1.
What are the key properties of (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 416.56 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).