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

C37H38N2O6 — CID 90932414

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

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90932414) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 90932414
• Molecular Formula: C37H38N2O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.27
• IUPAC Name: [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(OCc3ccccc3)cc2C1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H38N2O6/c1-37(2,3)45-34(40)33(30-16-14-28(15-17-30)27-12-8-5-9-13-27)23-38-35(41)44-36(42)39-21-20-29-18-19-32(22-31(29)24-39)43-25-26-10-6-4-7-11-26/h4-19,22,33H,20-21,23-25H2,1-3H3,(H,38,41)
• InChIKey: OQHUHZKWNNNJAL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	7.26
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-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90932414) is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(OCc3ccccc3)cc2C1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is OQHUHZKWNNNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-37(2,3)45-34(40)33(30-16-14-28(15-17-30)27-12-8-5-9-13-27)23-38-35(41)44-36(42)39-21-20-29-18-19-32(22-31(29)24-39)43-25-26-10-6-4-7-11-26/h4-19,22,33H,20-21,23-25H2,1-3H3,(H,38,41).

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

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 7.26, 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-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90932414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).