(3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O2 — CID 99117289

IUPAC(3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C20H20N2O2/c1-2-13-6-11-19-18(12-13)16-4-3-5-17(16)20(21-19)14-7-9-15(10-8-14)22(23)24/h3-4,6-12,16-17,20-21H,2,5H2,1H3/t16-,17-,20-/m1/s1
InChIKeyAUAHZKCBEFNCBU-MBOZVWFJSA-N
MW320.39 g/mol
LogP4.98
Rot. Bonds3

About (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 99117289) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID99117289
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C20H20N2O2/c1-2-13-6-11-19-18(12-13)16-4-3-5-17(16)20(21-19)14-7-9-15(10-8-14)22(23)24/h3-4,6-12,16-17,20-21H,2,5H2,1H3/t16-,17-,20-/m1/s1
InChIKeyAUAHZKCBEFNCBU-MBOZVWFJSA-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

(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
4-(4-nitrophenyl)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 5049178
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
(3aS,4S,9bR)-8-fluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1354975
(3aS,4S,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 6973842
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7060443
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 99117289) is (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is AUAHZKCBEFNCBU-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-13-6-11-19-18(12-13)16-4-3-5-17(16)20(21-19)14-7-9-15(10-8-14)22(23)24/h3-4,6-12,16-17,20-21H,2,5H2,1H3/t16-,17-,20-/m1/s1.
What are the key properties of (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-8-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 (3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 99117289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).