1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone

C35H37N3O — CID 123414045

About 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone

1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone (PubChem CID 123414045) has the molecular formula C35H37N3O and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone
• PubChem CID: 123414045
• Molecular Formula: C35H37N3O
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.29
• IUPAC Name: 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone
• SMILES: CC(=O)c1cnc2ccc(-c3ccc4c(c3)CCC=CCC4)cc2c1Nc1cccc(CCN2CCCC2)c1
• InChI: InChI=1S/C35H37N3O/c1-25(39)33-24-36-34-16-15-30(29-14-13-27-10-4-2-3-5-11-28(27)22-29)23-32(34)35(33)37-31-12-8-9-26(21-31)17-20-38-18-6-7-19-38/h2-3,8-9,12-16,21-24H,4-7,10-11,17-20H2,1H3,(H,36,37)
• InChIKey: SHIGHNCDYGGDMD-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone?

The IUPAC name of 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone (CID 123414045) is 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone.

What is the SMILES notation for 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone?

The canonical SMILES for 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3ccc4c(c3)CCC=CCC4)cc2c1Nc1cccc(CCN2CCCC2)c1.

What is the InChIKey of 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone?

The InChIKey is SHIGHNCDYGGDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O/c1-25(39)33-24-36-34-16-15-30(29-14-13-27-10-4-2-3-5-11-28(27)22-29)23-32(34)35(33)37-31-12-8-9-26(21-31)17-20-38-18-6-7-19-38/h2-3,8-9,12-16,21-24H,4-7,10-11,17-20H2,1H3,(H,36,37).

What are the key properties of 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone?

1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone has a molecular weight of 515.70 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone is sourced from PubChem (CID 123414045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).