N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C30H32N2O — CID 17237953

IUPACN-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCc1cc(C)c(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)c(C)c1
InChIInChI=1S/C30H32N2O/c1-19-16-20(2)27(21(3)17-19)29-25-14-8-12-23(25)24-13-9-15-26(28(24)31-29)30(33)32(4)18-22-10-6-5-7-11-22/h5-13,15-17,23,25,29,31H,14,18H2,1-4H3
InChIKeyAJRPEZTVEJNUOB-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.71
Rot. Bonds4

About N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17237953) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
PubChem CID17237953
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC NameN-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCc1cc(C)c(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)c(C)c1
InChIInChI=1S/C30H32N2O/c1-19-16-20(2)27(21(3)17-19)29-25-14-8-12-23(25)24-13-9-15-26(28(24)31-29)30(33)32(4)18-22-10-6-5-7-11-22/h5-13,15-17,23,25,29,31H,14,18H2,1-4H3
InChIKeyAJRPEZTVEJNUOB-UHFFFAOYSA-N
XLogP6.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.71
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-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17238105
N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241912
4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
CID 17237889
methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17241136
N-cyclohexyl-4-(2-ethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242738
4-(5-bromo-2-hydroxyphenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17238819
4-(2-chlorophenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17239523
(3aS,4S,9bS)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11870773
(3aS,4R,9bS)-N,N-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 11878251
N-cyclohexyl-4-(4-ethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242231
N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241915
methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17243343

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The IUPAC name of N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17237953) is N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1cc(C)c(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)c(C)c1.
What is the InChIKey of N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The InChIKey is AJRPEZTVEJNUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c1-19-16-20(2)27(21(3)17-19)29-25-14-8-12-23(25)24-13-9-15-26(28(24)31-29)30(33)32(4)18-22-10-6-5-7-11-22/h5-13,15-17,23,25,29,31H,14,18H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
N-benzyl-N-methyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 6.71, 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-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17237953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).