(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C13H11INO2- — CID 7226848

IUPAC(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@H]1Nc2c(I)cccc2[C@@H]2C=CC[C@@H]12
InChIInChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17)/p-1/t7-,9+,12-/m0/s1
InChIKeyCNQHYGCDWZHJEN-VMAXQDLPSA-M
MW340.14 g/mol
LogP1.49
Rot. Bonds1

About (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 7226848) has the molecular formula C13H11INO2- and a molecular weight of 340.14 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID7226848
Molecular FormulaC13H11INO2-
Molecular Weight340.14 g/mol
Exact Mass339.98
IUPAC Name(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@H]1Nc2c(I)cccc2[C@@H]2C=CC[C@@H]12
InChIInChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17)/p-1/t7-,9+,12-/m0/s1
InChIKeyCNQHYGCDWZHJEN-VMAXQDLPSA-M
XLogP1.49
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3aS,4S,9bR)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7079670
(3aR,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874295
(3aS,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11863170
(3aR,4S,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874293
(3aR,4S,9bS)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11870759
(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11914645
(3aR,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6978232
(3aS,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 702500
(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6972046
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670
6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868871
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 7226848) is (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C([O-])[C@H]1Nc2c(I)cccc2[C@@H]2C=CC[C@@H]12.
What is the InChIKey of (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is CNQHYGCDWZHJEN-VMAXQDLPSA-M. The full InChI is InChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17)/p-1/t7-,9+,12-/m0/s1.
What are the key properties of (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 340.14 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 7226848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).