[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H40N2O6 — CID 90916575

About [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90916575) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 90916575
• Molecular Formula: C38H40N2O6
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.29
• IUPAC Name: [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ccc(COc2ccc3c(c2)CN(C(=O)OC(=O)NCC(C(=O)OC(C)(C)C)c2ccc(-c4ccccc4)cc2)CC3)cc1
• InChI: InChI=1S/C38H40N2O6/c1-26-10-12-27(13-11-26)25-44-33-19-18-30-20-21-40(24-32(30)22-33)37(43)45-36(42)39-23-34(35(41)46-38(2,3)4)31-16-14-29(15-17-31)28-8-6-5-7-9-28/h5-19,22,34H,20-21,23-25H2,1-4H3,(H,39,42)
• InChIKey: DZLUHYCZAOWIHW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90916575) is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(COc2ccc3c(c2)CN(C(=O)OC(=O)NCC(C(=O)OC(C)(C)C)c2ccc(-c4ccccc4)cc2)CC3)cc1.

What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is DZLUHYCZAOWIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-26-10-12-27(13-11-26)25-44-33-19-18-30-20-21-40(24-32(30)22-33)37(43)45-36(42)39-23-34(35(41)46-38(2,3)4)31-16-14-29(15-17-31)28-8-6-5-7-9-28/h5-19,22,34H,20-21,23-25H2,1-4H3,(H,39,42).

What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90916575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).