2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide

C32H31N3O3 — CID 42859830

About 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide

2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 42859830) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide
• PubChem CID: 42859830
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide
• SMILES: CCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccccc1)CC2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C32H31N3O3/c1-2-29(31(36)34-22-23-15-18-33-19-16-23)38-27-14-13-24-17-20-35(32(37)26-11-7-4-8-12-26)30(28(24)21-27)25-9-5-3-6-10-25/h3-16,18-19,21,29-30H,2,17,20,22H2,1H3,(H,34,36)
• InChIKey: QMCUJERHMJDJAL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide?

The IUPAC name of 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide (CID 42859830) is 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide.

What is the SMILES notation for 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide?

The canonical SMILES for 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccccc1)CC2)C(=O)NCc1ccncc1.

What is the InChIKey of 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide?

The InChIKey is QMCUJERHMJDJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-2-29(31(36)34-22-23-15-18-33-19-16-23)38-27-14-13-24-17-20-35(32(37)26-11-7-4-8-12-26)30(28(24)21-27)25-9-5-3-6-10-25/h3-16,18-19,21,29-30H,2,17,20,22H2,1H3,(H,34,36).

What are the key properties of 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide?

2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 505.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 42859830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).