tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate

C35H48N4O4Si — CID 58338456

About tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate

tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate (PubChem CID 58338456) has the molecular formula C35H48N4O4Si and a molecular weight of 616.88 g/mol. Its IUPAC name is tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate
• PubChem CID: 58338456
• Molecular Formula: C35H48N4O4Si
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.34
• IUPAC Name: tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate
• SMILES: Cc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4ncc(O[Si](C(C)C)(C(C)C)C(C)C)cc34)cn2)cc1
• InChI: InChI=1S/C35H48N4O4Si/c1-22(2)44(23(3)4,24(5)6)43-28-17-29-30(20-38-33(29)37-19-28)32(40)27-15-16-31(36-18-27)39(34(41)42-35(8,9)10)21-26-13-11-25(7)12-14-26/h11-20,22-24,32,40H,21H2,1-10H3,(H,37,38)
• InChIKey: CMOWFGDYZCYJSX-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate (CID 58338456) is tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate is Cc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4ncc(O[Si](C(C)C)(C(C)C)C(C)C)cc34)cn2)cc1.

What is the InChIKey of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate?

The InChIKey is CMOWFGDYZCYJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4Si/c1-22(2)44(23(3)4,24(5)6)43-28-17-29-30(20-38-33(29)37-19-28)32(40)27-15-16-31(36-18-27)39(34(41)42-35(8,9)10)21-26-13-11-25(7)12-14-26/h11-20,22-24,32,40H,21H2,1-10H3,(H,37,38).

What are the key properties of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate?

tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 616.88 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 58338456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).