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

C20H28N2O2 — CID 91925269

IUPAC(4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCCc1ccc(CNC(=O)[C@@]23CCCC[C@H]2N(C)C(=O)CC3)cc1
InChIInChI=1S/C20H28N2O2/c1-3-15-7-9-16(10-8-15)14-21-19(24)20-12-5-4-6-17(20)22(2)18(23)11-13-20/h7-10,17H,3-6,11-14H2,1-2H3,(H,21,24)/t17-,20-/m1/s1
InChIKeyPMGBIHKNALYEQP-YLJYHZDGSA-N
MW328.46 g/mol
LogP3.05
Rot. Bonds4

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

(4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925269) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925269
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCCc1ccc(CNC(=O)[C@@]23CCCC[C@H]2N(C)C(=O)CC3)cc1
InChIInChI=1S/C20H28N2O2/c1-3-15-7-9-16(10-8-15)14-21-19(24)20-12-5-4-6-17(20)22(2)18(23)11-13-20/h7-10,17H,3-6,11-14H2,1-2H3,(H,21,24)/t17-,20-/m1/s1
InChIKeyPMGBIHKNALYEQP-YLJYHZDGSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925269) is (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is CCc1ccc(CNC(=O)[C@@]23CCCC[C@H]2N(C)C(=O)CC3)cc1.
What is the InChIKey of (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is PMGBIHKNALYEQP-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-15-7-9-16(10-8-15)14-21-19(24)20-12-5-4-6-17(20)22(2)18(23)11-13-20/h7-10,17H,3-6,11-14H2,1-2H3,(H,21,24)/t17-,20-/m1/s1.
What are the key properties of (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).