(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C21H18BrNO4 — CID 21230769

IUPAC(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2Nc3c(C(=O)O)cc(Br)cc3C3C=CCC32)cc1
InChIInChI=1S/C21H18BrNO4/c1-27-21(26)12-7-5-11(6-8-12)18-15-4-2-3-14(15)16-9-13(22)10-17(20(24)25)19(16)23-18/h2-3,5-10,14-15,18,23H,4H2,1H3,(H,24,25)/t14?,15?,18-/m1/s1
InChIKeyOGWKMERWSJUXJK-JTTJXQCZSA-N
MW428.28 g/mol
LogP4.76
Rot. Bonds3

About (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 21230769) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID21230769
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESCOC(=O)c1ccc([C@H]2Nc3c(C(=O)O)cc(Br)cc3C3C=CCC32)cc1
InChIInChI=1S/C21H18BrNO4/c1-27-21(26)12-7-5-11(6-8-12)18-15-4-2-3-14(15)16-9-13(22)10-17(20(24)25)19(16)23-18/h2-3,5-10,14-15,18,23H,4H2,1H3,(H,24,25)/t14?,15?,18-/m1/s1
InChIKeyOGWKMERWSJUXJK-JTTJXQCZSA-N
XLogP4.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.76
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'}

Analyze (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 3661097
methyl 4-[(3aR,4R,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897081
(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11863471
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
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
(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126164752
methyl 4-[(3aS,4R,9bS)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969698
(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 51709238
methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111446
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770

Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 21230769) is (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is COC(=O)c1ccc([C@H]2Nc3c(C(=O)O)cc(Br)cc3C3C=CCC32)cc1.
What is the InChIKey of (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is OGWKMERWSJUXJK-JTTJXQCZSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-27-21(26)12-7-5-11(6-8-12)18-15-4-2-3-14(15)16-9-13(22)10-17(20(24)25)19(16)23-18/h2-3,5-10,14-15,18,23H,4H2,1H3,(H,24,25)/t14?,15?,18-/m1/s1.
What are the key properties of (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 428.28 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 21230769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).