N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C30H32N2O — CID 17237949

IUPACN-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCc1cc(C)c(C2Nc3c(C(=O)NC(C)c4ccccc4)cccc3C3C=CCC32)c(C)c1
InChIInChI=1S/C30H32N2O/c1-18-16-19(2)27(20(3)17-18)29-25-14-8-12-23(25)24-13-9-15-26(28(24)32-29)30(33)31-21(4)22-10-6-5-7-11-22/h5-13,15-17,21,23,25,29,32H,14H2,1-4H3,(H,31,33)
InChIKeyIZXCOJDZHLKWHZ-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.93
Rot. Bonds4

About N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17237949) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
PubChem CID17237949
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC NameN-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCc1cc(C)c(C2Nc3c(C(=O)NC(C)c4ccccc4)cccc3C3C=CCC32)c(C)c1
InChIInChI=1S/C30H32N2O/c1-18-16-19(2)27(20(3)17-18)29-25-14-8-12-23(25)24-13-9-15-26(28(24)32-29)30(33)31-21(4)22-10-6-5-7-11-22/h5-13,15-17,21,23,25,29,32H,14H2,1-4H3,(H,31,33)
InChIKeyIZXCOJDZHLKWHZ-UHFFFAOYSA-N
XLogP6.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.93
H-Bond Donors ≤ 52
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

4-(4-fluorophenyl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243834
4-(5-methylthiophen-2-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17237611
N-(1-phenylethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243532
4-(2-methoxynaphthalen-1-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242393
4-(4-hydroxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17236501
N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17239298
N-tert-butyl-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243049
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
4-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241752
N-ethyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242082
4-(2-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242926
methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 6559759

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The IUPAC name of N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17237949) is N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1cc(C)c(C2Nc3c(C(=O)NC(C)c4ccccc4)cccc3C3C=CCC32)c(C)c1.
What is the InChIKey of N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The InChIKey is IZXCOJDZHLKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c1-18-16-19(2)27(20(3)17-18)29-25-14-8-12-23(25)24-13-9-15-26(28(24)32-29)30(33)31-21(4)22-10-6-5-7-11-22/h5-13,15-17,21,23,25,29,32H,14H2,1-4H3,(H,31,33).
What are the key properties of N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
N-(1-phenylethyl)-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 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17237949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).