2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C23H25NO2 — CID 2921034

IUPAC2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIInChI=1S/C23H25NO2/c1-15(2)14-26-23(25)17-11-12-21-20(13-17)18-9-6-10-19(18)22(24-21)16-7-4-3-5-8-16/h3-9,11-13,15,18-19,22,24H,10,14H2,1-2H3
InChIKeyHIPDAEFSOQJFGG-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.33
Rot. Bonds4

About 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 2921034) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID2921034
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIInChI=1S/C23H25NO2/c1-15(2)14-26-23(25)17-11-12-21-20(13-17)18-9-6-10-19(18)22(24-21)16-7-4-3-5-8-16/h3-9,11-13,15,18-19,22,24H,10,14H2,1-2H3
InChIKeyHIPDAEFSOQJFGG-UHFFFAOYSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 1326725
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11885447
ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 26108990
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
(2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1326507
[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 51681704
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073
ethyl 4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2854323
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
methyl (3aR,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156874
methyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 126156876

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 2921034) is 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CC(C)COC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2.
What is the InChIKey of 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is HIPDAEFSOQJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-15(2)14-26-23(25)17-11-12-21-20(13-17)18-9-6-10-19(18)22(24-21)16-7-4-3-5-8-16/h3-9,11-13,15,18-19,22,24H,10,14H2,1-2H3.
What are the key properties of 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 2921034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).