methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C20H19NO2 — CID 7111446

IUPACmethyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]23)cc1
InChIInChI=1S/C20H19NO2/c1-23-20(22)14-11-9-13(10-12-14)19-17-7-4-6-15(17)16-5-2-3-8-18(16)21-19/h2-6,8-12,15,17,19,21H,7H2,1H3/t15-,17+,19+/m0/s1
InChIKeyJXLCUIWCBDHCOA-KVSKMBFKSA-N
MW305.38 g/mol
LogP4.30
Rot. Bonds2

About methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 7111446) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID7111446
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namemethyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]23)cc1
InChIInChI=1S/C20H19NO2/c1-23-20(22)14-11-9-13(10-12-14)19-17-7-4-6-15(17)16-5-2-3-8-18(16)21-19/h2-6,8-12,15,17,19,21H,7H2,1H3/t15-,17+,19+/m0/s1
InChIKeyJXLCUIWCBDHCOA-KVSKMBFKSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.30
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-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707286
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073
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 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21215760
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
2-[(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetic acid
CID 7304995
methyl 4-[(11R,15R,16R)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-16-yl]benzoate
CID 7366829
methyl 4-[(3aS,4R,9bR)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7349583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 7111446) is methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]23)cc1.
What is the InChIKey of methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is JXLCUIWCBDHCOA-KVSKMBFKSA-N. The full InChI is InChI=1S/C20H19NO2/c1-23-20(22)14-11-9-13(10-12-14)19-17-7-4-6-15(17)16-5-2-3-8-18(16)21-19/h2-6,8-12,15,17,19,21H,7H2,1H3/t15-,17+,19+/m0/s1.
What are the key properties of methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 305.38 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 7111446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).