tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate

C37H54N4O6Si — CID 86666010

About tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 86666010) has the molecular formula C37H54N4O6Si and a molecular weight of 678.95 g/mol. Its IUPAC name is tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate
• PubChem CID: 86666010
• Molecular Formula: C37H54N4O6Si
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.38
• IUPAC Name: tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate
• SMILES: COc1ccc(OCC2CC2)c(-c2ccnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c1
• InChI: InChI=1S/C37H54N4O6Si/c1-24-32(35(42)39-26-11-13-27(14-12-26)40-36(43)47-37(2,3)4)33-34(41(24)23-45-19-20-48(6,7)8)29(17-18-38-33)30-21-28(44-5)15-16-31(30)46-22-25-9-10-25/h15-18,21,25-27H,9-14,19-20,22-23H2,1-8H3,(H,39,42)(H,40,43)
• InChIKey: YRCZUQDLBFWJCG-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate (CID 86666010) is tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate is COc1ccc(OCC2CC2)c(-c2ccnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c1.

What is the InChIKey of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

The InChIKey is YRCZUQDLBFWJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O6Si/c1-24-32(35(42)39-26-11-13-27(14-12-26)40-36(43)47-37(2,3)4)33-34(41(24)23-45-19-20-48(6,7)8)29(17-18-38-33)30-21-28(44-5)15-16-31(30)46-22-25-9-10-25/h15-18,21,25-27H,9-14,19-20,22-23H2,1-8H3,(H,39,42)(H,40,43).

What are the key properties of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 678.95 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86666010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).