N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine

C31H41N3O4 — CID 135155421

About N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine (PubChem CID 135155421) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine
• PubChem CID: 135155421
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine
• SMILES: COc1ccc(CNc2nc3cc(OCCCN4CCCC4)c(OC)cc3c3c2CC(C)(C)C3)c(OC)c1
• InChI: InChI=1S/C31H41N3O4/c1-31(2)18-24-23-16-28(37-5)29(38-14-8-13-34-11-6-7-12-34)17-26(23)33-30(25(24)19-31)32-20-21-9-10-22(35-3)15-27(21)36-4/h9-10,15-17H,6-8,11-14,18-20H2,1-5H3,(H,32,33)
• InChIKey: MPFVQHZPRDGMDG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 65.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine (CID 135155421) is N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine is COc1ccc(CNc2nc3cc(OCCCN4CCCC4)c(OC)cc3c3c2CC(C)(C)C3)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine?

The InChIKey is MPFVQHZPRDGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-31(2)18-24-23-16-28(37-5)29(38-14-8-13-34-11-6-7-12-34)17-26(23)33-30(25(24)19-31)32-20-21-9-10-22(35-3)15-27(21)36-4/h9-10,15-17H,6-8,11-14,18-20H2,1-5H3,(H,32,33).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine?

N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine has a molecular weight of 519.69 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2,2-dimethyl-7-(3-pyrrolidin-1-ylpropoxy)-1,3-dihydrocyclopenta[c]quinolin-4-amine is sourced from PubChem (CID 135155421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).