methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

C22H23NO2 — CID 126178882

IUPACmethyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1ccc(C)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C22H23NO2/c1-13-7-9-15(10-8-13)21-18-6-4-5-17(18)19-12-11-16(22(24)25-3)14(2)20(19)23-21/h4-5,7-12,17-18,21,23H,6H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyDKWMVGCDGBTVIS-DBXWQHBBSA-N
MW333.43 g/mol
LogP4.92
Rot. Bonds2

About methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (PubChem CID 126178882) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
PubChem CID126178882
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namemethyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1ccc(C)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C22H23NO2/c1-13-7-9-15(10-8-13)21-18-6-4-5-17(18)19-12-11-16(22(24)25-3)14(2)20(19)23-21/h4-5,7-12,17-18,21,23H,6H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyDKWMVGCDGBTVIS-DBXWQHBBSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.92
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

methyl (3aS,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126171038
methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126167254
methyl 4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 44754737
methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124789319
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126166407
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719
methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 21229991
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
(3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 1280651

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The IUPAC name of methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (CID 126178882) is methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The canonical SMILES for methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is COC(=O)c1ccc2c(c1C)N[C@H](c1ccc(C)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The InChIKey is DKWMVGCDGBTVIS-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13-7-9-15(10-8-13)21-18-6-4-5-17(18)19-12-11-16(22(24)25-3)14(2)20(19)23-21/h4-5,7-12,17-18,21,23H,6H2,1-3H3/t17-,18-,21-/m1/s1.
What are the key properties of methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is sourced from PubChem (CID 126178882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).