7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O2 — CID 2869459

IUPAC7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(C)c2c(c1)NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C20H20N2O2/c1-12-10-13(2)19-16-4-3-5-17(16)20(21-18(19)11-12)14-6-8-15(9-7-14)22(23)24/h3-4,6-11,16-17,20-21H,5H2,1-2H3
InChIKeyWVPZWEZBZSDHNJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.04
Rot. Bonds2

About 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2869459) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2869459
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(C)c2c(c1)NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C20H20N2O2/c1-12-10-13(2)19-16-4-3-5-17(16)20(21-18(19)11-12)14-6-8-15(9-7-14)22(23)24/h3-4,6-11,16-17,20-21H,5H2,1-2H3
InChIKeyWVPZWEZBZSDHNJ-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

7,9-dimethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244357
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
4-[(3aR,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879959
4-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
CID 17237218
7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241540
(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1313313
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087
(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
4-(3-chlorophenyl)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17238547
4-[4-[(3aS,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 11905354
(3aS,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26155145

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2869459) is 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(C)c2c(c1)NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21.
What is the InChIKey of 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WVPZWEZBZSDHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-10-13(2)19-16-4-3-5-17(16)20(21-18(19)11-12)14-6-8-15(9-7-14)22(23)24/h3-4,6-11,16-17,20-21H,5H2,1-2H3.
What are the key properties of 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 320.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2869459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).