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

C32H34N4O5 — CID 143155657

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

(2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 143155657) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• PubChem CID: 143155657
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• SMILES: COc1cc2c(cc1C)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)C2c1ccccc1
• InChI: InChI=1S/C32H34N4O5/c1-20-18-24-14-17-35(28(23-8-5-4-6-9-23)26(24)19-27(20)41-3)32(40)30(38)29(37)31(39)34-21(2)22-10-12-25(13-11-22)36-16-7-15-33-36/h4-13,15-16,18-19,21,28-30,37-38H,14,17H2,1-3H3,(H,34,39)/t21-,28?,29-,30-/m1/s1
• InChIKey: YIIGPWDYKIRJHO-NJIAVLCPSA-N
• XLogP: 3.26
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 143155657) is (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

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

The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is COc1cc2c(cc1C)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)C2c1ccccc1.

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

The InChIKey is YIIGPWDYKIRJHO-NJIAVLCPSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-20-18-24-14-17-35(28(23-8-5-4-6-9-23)26(24)19-27(20)41-3)32(40)30(38)29(37)31(39)34-21(2)22-10-12-25(13-11-22)36-16-7-15-33-36/h4-13,15-16,18-19,21,28-30,37-38H,14,17H2,1-3H3,(H,34,39)/t21-,28?,29-,30-/m1/s1.

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

(2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 554.65 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxy-4-(7-methoxy-6-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 143155657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).