3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C36H33N3O3 — CID 70164268

About 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 70164268) has the molecular formula C36H33N3O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
• PubChem CID: 70164268
• Molecular Formula: C36H33N3O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.25
• IUPAC Name: 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
• SMILES: CC[C@H](NC(=O)c1c(OCCN2Cc3ccccc3CC2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
• InChI: InChI=1S/C36H33N3O3/c1-2-30(25-13-5-3-6-14-25)38-36(41)33-29-19-11-12-20-31(29)37-34(26-15-7-4-8-16-26)35(33)42-22-21-39-24-28-18-10-9-17-27(28)23-32(39)40/h3-20,30H,2,21-24H2,1H3,(H,38,41)/t30-/m0/s1
• InChIKey: TVGZZQBPECXBLZ-PMERELPUSA-N
• XLogP: 6.75
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?

The IUPAC name of 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 70164268) is 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

What is the SMILES notation for 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?

The canonical SMILES for 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(OCCN2Cc3ccccc3CC2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.

What is the InChIKey of 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?

The InChIKey is TVGZZQBPECXBLZ-PMERELPUSA-N. The full InChI is InChI=1S/C36H33N3O3/c1-2-30(25-13-5-3-6-14-25)38-36(41)33-29-19-11-12-20-31(29)37-34(26-15-7-4-8-16-26)35(33)42-22-21-39-24-28-18-10-9-17-27(28)23-32(39)40/h3-20,30H,2,21-24H2,1H3,(H,38,41)/t30-/m0/s1.

What are the key properties of 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?

3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 70164268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).