ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C20H20N2O2 — CID 5291898

IUPACethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2
InChIInChI=1S/C20H20N2O2/c1-2-24-20(23)13-8-9-18-17(11-13)15-6-3-7-16(15)19(22-18)14-5-4-10-21-12-14/h3-6,8-12,15-16,19,22H,2,7H2,1H3/t15-,16+,19+/m1/s1
InChIKeyQAGVPBFVSRSBKZ-GJYPPUQNSA-N
MW320.39 g/mol
LogP4.08
Rot. Bonds3

About ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 5291898) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID5291898
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2
InChIInChI=1S/C20H20N2O2/c1-2-24-20(23)13-8-9-18-17(11-13)15-6-3-7-16(15)19(22-18)14-5-4-10-21-12-14/h3-6,8-12,15-16,19,22H,2,7H2,1H3/t15-,16+,19+/m1/s1
InChIKeyQAGVPBFVSRSBKZ-GJYPPUQNSA-N
XLogP4.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 5291898) is ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2.
What is the InChIKey of ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is QAGVPBFVSRSBKZ-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-24-20(23)13-8-9-18-17(11-13)15-6-3-7-16(15)19(22-18)14-5-4-10-21-12-14/h3-6,8-12,15-16,19,22H,2,7H2,1H3/t15-,16+,19+/m1/s1.
What are the key properties of ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 5291898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).