(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C18H21NO4 — CID 1326725

IUPAC(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2
InChIInChI=1S/C18H21NO4/c1-10(2)9-23-18(22)11-6-7-15-14(8-11)12-4-3-5-13(12)16(19-15)17(20)21/h3-4,6-8,10,12-13,16,19H,5,9H2,1-2H3,(H,20,21)/t12-,13+,16+/m1/s1
InChIKeyOGONIROXPIPVDK-WWGRRREGSA-N
MW315.37 g/mol
LogP3.04
Rot. Bonds4

About (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 1326725) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID1326725
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2
InChIInChI=1S/C18H21NO4/c1-10(2)9-23-18(22)11-6-7-15-14(8-11)12-4-3-5-13(12)16(19-15)17(20)21/h3-4,6-8,10,12-13,16,19H,5,9H2,1-2H3,(H,20,21)/t12-,13+,16+/m1/s1
InChIKeyOGONIROXPIPVDK-WWGRRREGSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.04
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 (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid with MolForge

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Related Compounds

(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2921034
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079
(3aS,4S,9bR)-8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 895586
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
(3aR,4R,9bR)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7108407
(3aR,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879176
ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 46942287
(3aS,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879178
(3aS,4S,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11861947
(3aR,4R,9bS)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7148476

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 1326725) is (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is CC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2.
What is the InChIKey of (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is OGONIROXPIPVDK-WWGRRREGSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(2)9-23-18(22)11-6-7-15-14(8-11)12-4-3-5-13(12)16(19-15)17(20)21/h3-4,6-8,10,12-13,16,19H,5,9H2,1-2H3,(H,20,21)/t12-,13+,16+/m1/s1.
What are the key properties of (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 1326725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).