N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

C23H27N3O2 — CID 17238876

About N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (PubChem CID 17238876) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• PubChem CID: 17238876
• Molecular Formula: C23H27N3O2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.21
• IUPAC Name: N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• SMILES: CCN(CC)c1ccc(C2Nc3c(C)ccc([N+](=O)[O-])c3C3C=CCC32)cc1
• InChI: InChI=1S/C23H27N3O2/c1-4-25(5-2)17-12-10-16(11-13-17)23-19-8-6-7-18(19)21-20(26(27)28)14-9-15(3)22(21)24-23/h6-7,9-14,18-19,23-24H,4-5,8H2,1-3H3
• InChIKey: VYTPHARSQHWHJU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 58.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The IUPAC name of N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (CID 17238876) is N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

What is the SMILES notation for N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The canonical SMILES for N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is CCN(CC)c1ccc(C2Nc3c(C)ccc([N+](=O)[O-])c3C3C=CCC32)cc1.

What is the InChIKey of N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The InChIKey is VYTPHARSQHWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-25(5-2)17-12-10-16(11-13-17)23-19-8-6-7-18(19)21-20(26(27)28)14-9-15(3)22(21)24-23/h6-7,9-14,18-19,23-24H,4-5,8H2,1-3H3.

What are the key properties of N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline has a molecular weight of 377.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-(6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is sourced from PubChem (CID 17238876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).