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

C20H20N2O4 — CID 17241873

IUPAC4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)cc1OC
InChIInChI=1S/C20H20N2O4/c1-25-18-9-6-12(10-19(18)26-2)20-15-5-3-4-14(15)16-11-13(22(23)24)7-8-17(16)21-20/h3-4,6-11,14-15,20-21H,5H2,1-2H3
InChIKeyJHMSCLHMABBPIJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.44
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241873) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241873
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)cc1OC
InChIInChI=1S/C20H20N2O4/c1-25-18-9-6-12(10-19(18)26-2)20-15-5-3-4-14(15)16-11-13(22(23)24)7-8-17(16)21-20/h3-4,6-11,14-15,20-21H,5H2,1-2H3
InChIKeyJHMSCLHMABBPIJ-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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Related Compounds

(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678052
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7060443
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398
(3aS,4S,9bR)-8-chloro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131322
(3aS,4S,9bS)-8-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6924539
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241873) is 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3ccc([N+](=O)[O-])cc3C3C=CCC32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JHMSCLHMABBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-18-9-6-12(10-19(18)26-2)20-15-5-3-4-14(15)16-11-13(22(23)24)7-8-17(16)21-20/h3-4,6-11,14-15,20-21H,5H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(3,4-dimethoxyphenyl)-8-nitro-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 4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).