4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C21H17ClNO4- — CID 7321520

IUPAC4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2
InChIInChI=1S/C21H18ClNO4/c1-27-21(26)15-9-10-16(22)19-17(15)13-3-2-4-14(13)18(23-19)11-5-7-12(8-6-11)20(24)25/h2-3,5-10,13-14,18,23H,4H2,1H3,(H,24,25)/p-1/t13-,14-,18+/m1/s1
InChIKeyOXEWPAVNHQWPFP-LBTNJELSSA-M
MW382.82 g/mol
LogP3.32
Rot. Bonds3

About 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 7321520) has the molecular formula C21H17ClNO4- and a molecular weight of 382.82 g/mol. Its IUPAC name is 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Name4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID7321520
Molecular FormulaC21H17ClNO4-
Molecular Weight382.82 g/mol
Exact Mass382.09
IUPAC Name4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2
InChIInChI=1S/C21H18ClNO4/c1-27-21(26)15-9-10-16(22)19-17(15)13-3-2-4-14(13)18(23-19)11-5-7-12(8-6-11)20(24)25/h2-3,5-10,13-14,18,23H,4H2,1H3,(H,24,25)/p-1/t13-,14-,18+/m1/s1
InChIKeyOXEWPAVNHQWPFP-LBTNJELSSA-M
XLogP3.32
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.32
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'}

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Related Compounds

4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 99117279
methyl (3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126176971
methyl 4-[(3aR,4R,9bR)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 26478711
methyl (4S)-6-chloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 5297395
methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 99117292
methyl (3aS,4R,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181067
methyl (3aR,4S,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181071
4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7022214
methyl (3aS,4S,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126174916
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
methyl (3aR,4R,9bS)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11896697

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 7321520) is 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2.
What is the InChIKey of 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is OXEWPAVNHQWPFP-LBTNJELSSA-M. The full InChI is InChI=1S/C21H18ClNO4/c1-27-21(26)15-9-10-16(22)19-17(15)13-3-2-4-14(13)18(23-19)11-5-7-12(8-6-11)20(24)25/h2-3,5-10,13-14,18,23H,4H2,1H3,(H,24,25)/p-1/t13-,14-,18+/m1/s1.
What are the key properties of 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 382.82 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 7321520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).