(2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C32H34N4O6 — CID 54581885

About (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54581885) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• PubChem CID: 54581885
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
• InChI: InChI=1S/C32H34N4O6/c1-20(21-10-12-24(13-11-21)36-16-7-15-33-36)34-31(39)29(37)30(38)32(40)35-17-14-23-18-26(41-2)27(42-3)19-25(23)28(35)22-8-5-4-6-9-22/h4-13,15-16,18-20,28-30,37-38H,14,17H2,1-3H3,(H,34,39)/t20-,28?,29-,30-/m1/s1
• InChIKey: LWPLUEZJXCPLQV-UHQYVANJSA-N
• XLogP: 2.96
• TPSA: 126.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The IUPAC name of (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54581885) is (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

What is the SMILES notation for (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The canonical SMILES for (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2.

What is the InChIKey of (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The InChIKey is LWPLUEZJXCPLQV-UHQYVANJSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-20(21-10-12-24(13-11-21)36-16-7-15-33-36)34-31(39)29(37)30(38)32(40)35-17-14-23-18-26(41-2)27(42-3)19-25(23)28(35)22-8-5-4-6-9-22/h4-13,15-16,18-20,28-30,37-38H,14,17H2,1-3H3,(H,34,39)/t20-,28?,29-,30-/m1/s1.

What are the key properties of (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

(2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 570.65 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54581885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).