N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C28H28N2O — CID 17238105

IUPACN-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCc1ccc(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)cc1
InChIInChI=1S/C28H28N2O/c1-19-14-16-21(17-15-19)26-23-11-6-10-22(23)24-12-7-13-25(27(24)29-26)28(31)30(2)18-20-8-4-3-5-9-20/h3-10,12-17,22-23,26,29H,11,18H2,1-2H3
InChIKeyNZVQHNPIDDLHCY-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.09
Rot. Bonds4

About N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17238105) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
PubChem CID17238105
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC NameN-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCc1ccc(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)cc1
InChIInChI=1S/C28H28N2O/c1-19-14-16-21(17-15-19)26-23-11-6-10-22(23)24-12-7-13-25(27(24)29-26)28(31)30(2)18-20-8-4-3-5-9-20/h3-10,12-17,22-23,26,29H,11,18H2,1-2H3
InChIKeyNZVQHNPIDDLHCY-UHFFFAOYSA-N
XLogP6.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17237953
N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241912
(3aS,4R,9bS)-N,N-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 11878251
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11839259
4-[4-(diethylamino)phenyl]-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17238874
N-cyclohexyl-4-(4-ethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242231
methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126178882
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
4-(4-fluorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243849
N-ethyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242082

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The IUPAC name of N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17238105) is N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1ccc(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The InChIKey is NZVQHNPIDDLHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-19-14-16-21(17-15-19)26-23-11-6-10-22(23)24-12-7-13-25(27(24)29-26)28(31)30(2)18-20-8-4-3-5-9-20/h3-10,12-17,22-23,26,29H,11,18H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17238105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).