tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate

C38H47N3O7 — CID 162430744

About tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate (PubChem CID 162430744) has the molecular formula C38H47N3O7 and a molecular weight of 657.81 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate
• PubChem CID: 162430744
• Molecular Formula: C38H47N3O7
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.34
• IUPAC Name: tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate
• SMILES: COc1cc2c(cc1OCc1ccccc1)CC(C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C)NC2/C=C/c1cc2c(cc1C)OCO2
• InChI: InChI=1S/C38H47N3O7/c1-25-18-33-35(47-24-46-33)20-27(25)14-15-30-29-22-32(44-7)34(45-23-26-12-9-8-10-13-26)21-28(29)19-31(39-30)36(42)40(5)16-11-17-41(6)37(43)48-38(2,3)4/h8-10,12-15,18,20-22,30-31,39H,11,16-17,19,23-24H2,1-7H3/b15-14+
• InChIKey: AOOBOHAISPZUNI-CCEZHUSRSA-N
• XLogP: 6.30
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate (CID 162430744) is tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate is COc1cc2c(cc1OCc1ccccc1)CC(C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C)NC2/C=C/c1cc2c(cc1C)OCO2.

What is the InChIKey of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate?

The InChIKey is AOOBOHAISPZUNI-CCEZHUSRSA-N. The full InChI is InChI=1S/C38H47N3O7/c1-25-18-33-35(47-24-46-33)20-27(25)14-15-30-29-22-32(44-7)34(45-23-26-12-9-8-10-13-26)21-28(29)19-31(39-30)36(42)40(5)16-11-17-41(6)37(43)48-38(2,3)4/h8-10,12-15,18,20-22,30-31,39H,11,16-17,19,23-24H2,1-7H3/b15-14+.

What are the key properties of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate?

tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate has a molecular weight of 657.81 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 162430744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).