6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19N3O6 — CID 4143591

IUPAC6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(OC)cc([N+](=O)[O-])cc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-28-17-7-6-11(8-16(17)23(26)27)19-14-5-3-4-13(14)15-9-12(22(24)25)10-18(29-2)20(15)21-19/h3-4,6-10,13-14,19,21H,5H2,1-2H3
InChIKeyBKVJDXRLWJAQRT-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.35
Rot. Bonds5

About 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 4143591) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID4143591
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(OC)cc([N+](=O)[O-])cc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-28-17-7-6-11(8-16(17)23(26)27)19-14-5-3-4-13(14)15-9-12(22(24)25)10-18(29-2)20(15)21-19/h3-4,6-10,13-14,19,21H,5H2,1-2H3
InChIKeyBKVJDXRLWJAQRT-UHFFFAOYSA-N
XLogP4.35
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-(3,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193798
4-(4-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868252
(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180071
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28587605
methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11879997
(3aR,4S,9bR)-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433687
(3aR,4R,9bR)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187952
(3aR,4S,9bS)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541805
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730
(3aR,4S,9bR)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373750
(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40636960
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 1131352

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 4143591) is 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3c(OC)cc([N+](=O)[O-])cc3C3C=CCC32)cc1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is BKVJDXRLWJAQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-28-17-7-6-11(8-16(17)23(26)27)19-14-5-3-4-13(14)15-9-12(22(24)25)10-18(29-2)20(15)21-19/h3-4,6-10,13-14,19,21H,5H2,1-2H3.
What are the key properties of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 397.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 4143591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).