(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C15H15N2O3- — CID 7148473

IUPAC(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2
InChIInChI=1S/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11-,14-/m1/s1
InChIKeyQLBLLPHHKLJIQF-JTNHKYCSSA-M
MW271.30 g/mol
LogP0.85
Rot. Bonds2

About (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 7148473) has the molecular formula C15H15N2O3- and a molecular weight of 271.30 g/mol. Its IUPAC name is (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID7148473
Molecular FormulaC15H15N2O3-
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2
InChIInChI=1S/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11-,14-/m1/s1
InChIKeyQLBLLPHHKLJIQF-JTNHKYCSSA-M
XLogP0.85
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.85
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 (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,9bS)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7148476
(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6996575
(3aR,4R,9bS)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7433756
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
N-(4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)acetamide
CID 17243444
N-[(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 6963432
N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 1115707
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
N-[(3aS,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 40521538
(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7200351
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 7148473) is (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2.
What is the InChIKey of (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is QLBLLPHHKLJIQF-JTNHKYCSSA-M. The full InChI is InChI=1S/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11-,14-/m1/s1.
What are the key properties of (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 7148473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).