(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O2 — CID 6980221

IUPAC(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C20H20N2O2/c1-2-13-5-3-7-17-16-6-4-8-18(16)20(21-19(13)17)14-9-11-15(12-10-14)22(23)24/h3-7,9-12,16,18,20-21H,2,8H2,1H3/t16-,18+,20+/m1/s1
InChIKeySPJOVYLVKFEDSD-KPFFTGBYSA-N
MW320.39 g/mol
LogP4.98
Rot. Bonds3

About (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6980221) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6980221
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C20H20N2O2/c1-2-13-5-3-7-17-16-6-4-8-18(16)20(21-19(13)17)14-9-11-15(12-10-14)22(23)24/h3-7,9-12,16,18,20-21H,2,8H2,1H3/t16-,18+,20+/m1/s1
InChIKeySPJOVYLVKFEDSD-KPFFTGBYSA-N
XLogP4.98
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bR)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1321827
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1238371
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4S,9bR)-6-chloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115476
6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868871
(3aR,4S,9bS)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320
ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1201916
ethyl (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7122801
(3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896752
(3aR,4R,9bS)-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11905381
(4S)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229997

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6980221) is (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SPJOVYLVKFEDSD-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-13-5-3-7-17-16-6-4-8-18(16)20(21-19(13)17)14-9-11-15(12-10-14)22(23)24/h3-7,9-12,16,18,20-21H,2,8H2,1H3/t16-,18+,20+/m1/s1.
What are the key properties of (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 320.39 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6980221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).