2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C19H16INO2 — CID 126171309

IUPAC2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C19H16INO2/c20-11-8-9-17-16(10-11)12-6-3-7-13(12)18(21-17)14-4-1-2-5-15(14)19(22)23/h1-6,8-10,12-13,18,21H,7H2,(H,22,23)/t12-,13-,18+/m0/s1
InChIKeyRESDWLSAMPAKRK-ZJNRKIDTSA-N
MW417.25 g/mol
LogP4.82
Rot. Bonds2

About 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 126171309) has the molecular formula C19H16INO2 and a molecular weight of 417.25 g/mol. Its IUPAC name is 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID126171309
Molecular FormulaC19H16INO2
Molecular Weight417.25 g/mol
Exact Mass417.02
IUPAC Name2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C19H16INO2/c20-11-8-9-17-16(10-11)12-6-3-7-13(12)18(21-17)14-4-1-2-5-15(14)19(22)23/h1-6,8-10,12-13,18,21H,7H2,(H,22,23)/t12-,13-,18+/m0/s1
InChIKeyRESDWLSAMPAKRK-ZJNRKIDTSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160953
(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11904121
[4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate
CID 22193533
[4-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] benzoate
CID 3330614
(3aS,4S,9bS)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11874866
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aR,4S,9bS)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1270201
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11889513
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3751785
(4S)-8-iodo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215782
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11885447

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 126171309) is 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is O=C(O)c1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@@H]21.
What is the InChIKey of 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is RESDWLSAMPAKRK-ZJNRKIDTSA-N. The full InChI is InChI=1S/C19H16INO2/c20-11-8-9-17-16(10-11)12-6-3-7-13(12)18(21-17)14-4-1-2-5-15(14)19(22)23/h1-6,8-10,12-13,18,21H,7H2,(H,22,23)/t12-,13-,18+/m0/s1.
What are the key properties of 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 417.25 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 126171309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).