2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

C20H20N2O4 — CID 17237730

IUPAC2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESCOc1ccc(C2Nc3c(C)cc([N+](=O)[O-])cc3C3C=CCC32)cc1O
InChIInChI=1S/C20H20N2O4/c1-11-8-13(22(24)25)10-16-14-4-3-5-15(14)20(21-19(11)16)12-6-7-18(26-2)17(23)9-12/h3-4,6-10,14-15,20-21,23H,5H2,1-2H3
InChIKeyPYPVWLMCPCJOFC-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.44
Rot. Bonds3

About 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol

2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (PubChem CID 17237730) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.

Molecular Properties

Compound Name2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
PubChem CID17237730
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
SMILESCOc1ccc(C2Nc3c(C)cc([N+](=O)[O-])cc3C3C=CCC32)cc1O
InChIInChI=1S/C20H20N2O4/c1-11-8-13(22(24)25)10-16-14-4-3-5-15(14)20(21-19(11)16)12-6-7-18(26-2)17(23)9-12/h3-4,6-10,14-15,20-21,23H,5H2,1-2H3
InChIKeyPYPVWLMCPCJOFC-UHFFFAOYSA-N
XLogP4.44
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
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'}

Analyze 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237745
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824
(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
4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17236283
4-[(3aS,4S,9bS)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 51412697
(3aR,4R,9bS)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 41201433
6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244361
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655787
4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17237733

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The IUPAC name of 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol (CID 17237730) is 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol.
What is the SMILES notation for 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The canonical SMILES for 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is COc1ccc(C2Nc3c(C)cc([N+](=O)[O-])cc3C3C=CCC32)cc1O.
What is the InChIKey of 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
The InChIKey is PYPVWLMCPCJOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-11-8-13(22(24)25)10-16-14-4-3-5-15(14)20(21-19(11)16)12-6-7-18(26-2)17(23)9-12/h3-4,6-10,14-15,20-21,23H,5H2,1-2H3.
What are the key properties of 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol?
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol has a molecular weight of 352.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol is sourced from PubChem (CID 17237730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).