(3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C14H14INO2 — CID 7370922

IUPAC(3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCc1cc(I)cc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C14H14INO2/c1-7-5-8(15)6-11-9-3-2-4-10(9)13(14(17)18)16-12(7)11/h2-3,5-6,9-10,13,16H,4H2,1H3,(H,17,18)/t9-,10-,13-/m1/s1
InChIKeyQTTDZDKFEMOZEY-GIPNMCIBSA-N
MW355.18 g/mol
LogP3.14
Rot. Bonds1

About (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

(3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 7370922) has the molecular formula C14H14INO2 and a molecular weight of 355.18 g/mol. Its IUPAC name is (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID7370922
Molecular FormulaC14H14INO2
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Name(3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCc1cc(I)cc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C14H14INO2/c1-7-5-8(15)6-11-9-3-2-4-10(9)13(14(17)18)16-12(7)11/h2-3,5-6,9-10,13,16H,4H2,1H3,(H,17,18)/t9-,10-,13-/m1/s1
InChIKeyQTTDZDKFEMOZEY-GIPNMCIBSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 7370922) is (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is Cc1cc(I)cc2c1N[C@@H](C(=O)O)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is QTTDZDKFEMOZEY-GIPNMCIBSA-N. The full InChI is InChI=1S/C14H14INO2/c1-7-5-8(15)6-11-9-3-2-4-10(9)13(14(17)18)16-12(7)11/h2-3,5-6,9-10,13,16H,4H2,1H3,(H,17,18)/t9-,10-,13-/m1/s1.
What are the key properties of (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 355.18 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 7370922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).