(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C21H20BrNO4 — CID 51709238

IUPAC(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCOc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@H]3C=CC[C@@H]32)c1OC
InChIInChI=1S/C21H20BrNO4/c1-26-17-8-4-7-14(20(17)27-2)18-13-6-3-5-12(13)15-9-11(22)10-16(21(24)25)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3,(H,24,25)/t12-,13-,18+/m0/s1
InChIKeyFVVYCRYJKIXAPC-ZJNRKIDTSA-N
MW430.30 g/mol
LogP4.99
Rot. Bonds4

About (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 51709238) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID51709238
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCOc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@H]3C=CC[C@@H]32)c1OC
InChIInChI=1S/C21H20BrNO4/c1-26-17-8-4-7-14(20(17)27-2)18-13-6-3-5-12(13)15-9-11(22)10-16(21(24)25)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3,(H,24,25)/t12-,13-,18+/m0/s1
InChIKeyFVVYCRYJKIXAPC-ZJNRKIDTSA-N
XLogP4.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

(3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6958632
(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11863471
(3aS,4S,9bS)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7029978
(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 21230769
(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7111397
1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6923037
(3aS,4S,9bS)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11870773
4-(2-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242926
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6982563
(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900891
8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 4230324

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 51709238) is (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is COc1cccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@H]3C=CC[C@@H]32)c1OC.
What is the InChIKey of (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is FVVYCRYJKIXAPC-ZJNRKIDTSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-26-17-8-4-7-14(20(17)27-2)18-13-6-3-5-12(13)15-9-11(22)10-16(21(24)25)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3,(H,24,25)/t12-,13-,18+/m0/s1.
What are the key properties of (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 430.30 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 51709238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).