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

C19H18N2O3 — CID 2873971

IUPAC8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C19H18N2O3/c1-24-14-9-10-18-17(11-14)15-3-2-4-16(15)19(20-18)12-5-7-13(8-6-12)21(22)23/h2-3,5-11,15-16,19-20H,4H2,1H3
InChIKeyWTYCGPVTIZZJEE-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.43
Rot. Bonds3

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

8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2873971) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2873971
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C19H18N2O3/c1-24-14-9-10-18-17(11-14)15-3-2-4-16(15)19(20-18)12-5-7-13(8-6-12)21(22)23/h2-3,5-11,15-16,19-20H,4H2,1H3
InChIKeyWTYCGPVTIZZJEE-UHFFFAOYSA-N
XLogP4.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2873971) is 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WTYCGPVTIZZJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-24-14-9-10-18-17(11-14)15-3-2-4-16(15)19(20-18)12-5-7-13(8-6-12)21(22)23/h2-3,5-11,15-16,19-20H,4H2,1H3.
What are the key properties of 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 322.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2873971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).