(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C27H21Cl2NO4 — CID 7897264

IUPAC(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C27H21Cl2NO4/c1-33-27(32)20-5-2-3-8-24(20)34-26(31)15-9-12-23-21(13-15)17-6-4-7-18(17)25(30-23)19-11-10-16(28)14-22(19)29/h2-6,8-14,17-18,25,30H,7H2,1H3/t17-,18+,25+/m0/s1
InChIKeyKVINNEUXOBBPAZ-YYULODDRSA-N
MW494.37 g/mol
LogP6.83
Rot. Bonds4

About (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 7897264) has the molecular formula C27H21Cl2NO4 and a molecular weight of 494.37 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID7897264
Molecular FormulaC27H21Cl2NO4
Molecular Weight494.37 g/mol
Exact Mass493.08
IUPAC Name(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C27H21Cl2NO4/c1-33-27(32)20-5-2-3-8-24(20)34-26(31)15-9-12-23-21(13-15)17-6-4-7-18(17)25(30-23)19-11-10-16(28)14-22(19)29/h2-6,8-14,17-18,25,30H,7H2,1H3/t17-,18+,25+/m0/s1
InChIKeyKVINNEUXOBBPAZ-YYULODDRSA-N
XLogP6.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxycarbonylphenyl) (3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6561868
(2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1326507
(2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 40927484
(2-methoxycarbonylphenyl) 4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2929323
(3aR,4R,9bR)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6980057
(3aS,4R,9bS)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7399216
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-N-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 46890751
ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7182293
methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 2915484
propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17241407
methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
N-tert-butyl-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241505

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 7897264) is (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is KVINNEUXOBBPAZ-YYULODDRSA-N. The full InChI is InChI=1S/C27H21Cl2NO4/c1-33-27(32)20-5-2-3-8-24(20)34-26(31)15-9-12-23-21(13-15)17-6-4-7-18(17)25(30-23)19-11-10-16(28)14-22(19)29/h2-6,8-14,17-18,25,30H,7H2,1H3/t17-,18+,25+/m0/s1.
What are the key properties of (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
(2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 494.37 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl) (3aR,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 7897264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).