methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C21H21NO3 — CID 21215760

IUPACmethyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3c(OC)cccc3C3C=CCC32)cc1
InChIInChI=1S/C21H21NO3/c1-24-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)25-2/h3-5,7-12,15-16,19,22H,6H2,1-2H3/t15?,16?,19-/m1/s1
InChIKeyAQXVDBCIBIMVFA-LADRWXRNSA-N
MW335.40 g/mol
LogP4.31
Rot. Bonds3

About methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 21215760) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID21215760
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3c(OC)cccc3C3C=CCC32)cc1
InChIInChI=1S/C21H21NO3/c1-24-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)25-2/h3-5,7-12,15-16,19,22H,6H2,1-2H3/t15?,16?,19-/m1/s1
InChIKeyAQXVDBCIBIMVFA-LADRWXRNSA-N
XLogP4.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(3aR,4S,9bS)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11859312
methyl 4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6543317
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969698
methyl 4-[(3aS,4R,9bR)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7349583
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
methyl (3aS,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126171038
methyl 4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 44754737
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-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 1282307
methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111446
methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124789319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 21215760) is methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3c(OC)cccc3C3C=CCC32)cc1.
What is the InChIKey of methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is AQXVDBCIBIMVFA-LADRWXRNSA-N. The full InChI is InChI=1S/C21H21NO3/c1-24-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)25-2/h3-5,7-12,15-16,19,22H,6H2,1-2H3/t15?,16?,19-/m1/s1.
What are the key properties of methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 21215760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).