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

C20H20N2O4 — CID 3136801

IUPAC6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(OC)cccc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4/c1-25-17-10-9-12(11-16(17)22(23)24)19-14-6-3-5-13(14)15-7-4-8-18(26-2)20(15)21-19/h3-5,7-11,13-14,19,21H,6H2,1-2H3
InChIKeyVODZFEUPYOEKCL-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.44
Rot. Bonds4

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

6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3136801) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3136801
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(OC)cccc3C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4/c1-25-17-10-9-12(11-16(17)22(23)24)19-14-6-3-5-13(14)15-7-4-8-18(26-2)20(15)21-19/h3-5,7-11,13-14,19,21H,6H2,1-2H3
InChIKeyVODZFEUPYOEKCL-UHFFFAOYSA-N
XLogP4.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3136801) is 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3c(OC)cccc3C3C=CCC32)cc1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is VODZFEUPYOEKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-17-10-9-12(11-16(17)22(23)24)19-14-6-3-5-13(14)15-7-4-8-18(26-2)20(15)21-19/h3-5,7-11,13-14,19,21H,6H2,1-2H3.
What are the key properties of 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 352.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3136801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).