methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C21H21NO2 — CID 17238073

IUPACmethyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C)cc1)N2
InChIInChI=1S/C21H21NO2/c1-13-6-8-14(9-7-13)20-17-5-3-4-16(17)18-12-15(21(23)24-2)10-11-19(18)22-20/h3-4,6-12,16-17,20,22H,5H2,1-2H3
InChIKeyPZLORKXEVOXZFD-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.61
Rot. Bonds2

About methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 17238073) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID17238073
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C)cc1)N2
InChIInChI=1S/C21H21NO2/c1-13-6-8-14(9-7-13)20-17-5-3-4-16(17)18-12-15(21(23)24-2)10-11-19(18)22-20/h3-4,6-12,16-17,20,22H,5H2,1-2H3
InChIKeyPZLORKXEVOXZFD-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.61
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'}

Analyze methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

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Related Compounds

4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179
2-[(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetic acid
CID 7304995
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
methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111446
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 17238073) is methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C)cc1)N2.
What is the InChIKey of methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is PZLORKXEVOXZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-13-6-8-14(9-7-13)20-17-5-3-4-16(17)18-12-15(21(23)24-2)10-11-19(18)22-20/h3-4,6-12,16-17,20,22H,5H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 17238073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).