N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

C29H40N2O — CID 17238956

About N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline

N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (PubChem CID 17238956) has the molecular formula C29H40N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• PubChem CID: 17238956
• Molecular Formula: C29H40N2O
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.31
• IUPAC Name: N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
• SMILES: CCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(N(CC)CC)cc1)N2
• InChI: InChI=1S/C29H40N2O/c1-4-7-8-9-10-20-32-24-18-19-28-27(21-24)25-12-11-13-26(25)29(30-28)22-14-16-23(17-15-22)31(5-2)6-3/h11-12,14-19,21,25-26,29-30H,4-10,13,20H2,1-3H3
• InChIKey: CYQPRXLJKOIFKT-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The IUPAC name of N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline (CID 17238956) is N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline.

What is the SMILES notation for N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The canonical SMILES for N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is CCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(N(CC)CC)cc1)N2.

What is the InChIKey of N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

The InChIKey is CYQPRXLJKOIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O/c1-4-7-8-9-10-20-32-24-18-19-28-27(21-24)25-12-11-13-26(25)29(30-28)22-14-16-23(17-15-22)31(5-2)6-3/h11-12,14-19,21,25-26,29-30H,4-10,13,20H2,1-3H3.

What are the key properties of N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline?

N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline has a molecular weight of 432.65 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline is sourced from PubChem (CID 17238956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).