tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C35H40N4O6 — CID 70651042

About tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 70651042) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 70651042
• Molecular Formula: C35H40N4O6
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.29
• IUPAC Name: tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: COc1cc2cc(-c3cccc(-c4ccccc4)c3)nc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2cc1OC
• InChI: InChI=1S/C35H40N4O6/c1-34(2,3)44-32(40)38-31(39-33(41)45-35(4,5)6)36-21-28-26-20-30(43-8)29(42-7)19-25(26)18-27(37-28)24-16-12-15-23(17-24)22-13-10-9-11-14-22/h9-20H,21H2,1-8H3,(H2,36,38,39,40,41)
• InChIKey: XRDQZEQZRYFZLW-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 120.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 70651042) is tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is COc1cc2cc(-c3cccc(-c4ccccc4)c3)nc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2cc1OC.

What is the InChIKey of tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is XRDQZEQZRYFZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-34(2,3)44-32(40)38-31(39-33(41)45-35(4,5)6)36-21-28-26-20-30(43-8)29(42-7)19-25(26)18-27(37-28)24-16-12-15-23(17-24)22-13-10-9-11-14-22/h9-20H,21H2,1-8H3,(H2,36,38,39,40,41).

What are the key properties of tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 612.73 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 70651042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).