(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C32H28Cl2N2O4 — CID 59479026

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59479026) has the molecular formula C32H28Cl2N2O4 and a molecular weight of 575.49 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59479026
• Molecular Formula: C32H28Cl2N2O4
• Molecular Weight: 575.49 g/mol
• Exact Mass: 574.14
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NOCc1ccccc1)[C@@H]1c2ccccc2C(=O)N([C@H](CO)Cc2ccccc2)[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H28Cl2N2O4/c33-23-15-16-27(28(34)18-23)30-29(31(38)35-40-20-22-11-5-2-6-12-22)25-13-7-8-14-26(25)32(39)36(30)24(19-37)17-21-9-3-1-4-10-21/h1-16,18,24,29-30,37H,17,19-20H2,(H,35,38)/t24-,29+,30-/m0/s1
• InChIKey: IZMNGNFXNYVVOQ-NSQMQTOTSA-N
• XLogP: 6.13
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 59479026) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1ccccc1)[C@@H]1c2ccccc2C(=O)N([C@H](CO)Cc2ccccc2)[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is IZMNGNFXNYVVOQ-NSQMQTOTSA-N. The full InChI is InChI=1S/C32H28Cl2N2O4/c33-23-15-16-27(28(34)18-23)30-29(31(38)35-40-20-22-11-5-2-6-12-22)25-13-7-8-14-26(25)32(39)36(30)24(19-37)17-21-9-3-1-4-10-21/h1-16,18,24,29-30,37H,17,19-20H2,(H,35,38)/t24-,29+,30-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 575.49 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59479026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).