(3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O3 — CID 7386451

IUPAC(3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-9,11-12,15-16,19,21H,2,10H2,1H3/t15-,16+,19-/m1/s1
InChIKeyKGHDYQBQZDWOQU-JTDSTZFVSA-N
MW336.39 g/mol
LogP4.82
Rot. Bonds4

About (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7386451) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7386451
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-9,11-12,15-16,19,21H,2,10H2,1H3/t15-,16+,19-/m1/s1
InChIKeyKGHDYQBQZDWOQU-JTDSTZFVSA-N
XLogP4.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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'}

Analyze (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868192
(3aR,4R,9bR)-4-[(1S)-cyclohex-3-en-1-yl]-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 99724210
(3aR,4S,9bR)-4-[(1S)-cyclohex-3-en-1-yl]-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 99724209
6-methyl-7-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244211
(3aS,4S,9bS)-6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655795
6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244212
(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
(3aS,4S,9bS)-6-bromo-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898023
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123445
(3aS,4R,9bR)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40596876
(3aS,4S,9bS)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 93157881
(3aS,4R,9bR)-8-chloro-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193815

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7386451) is (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KGHDYQBQZDWOQU-JTDSTZFVSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-9,11-12,15-16,19,21H,2,10H2,1H3/t15-,16+,19-/m1/s1.
What are the key properties of (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 336.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-8-ethoxy-6-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7386451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).