tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C29H43N5O3Si — CID 165156475

About tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 165156475) has the molecular formula C29H43N5O3Si and a molecular weight of 537.78 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 165156475
• Molecular Formula: C29H43N5O3Si
• Molecular Weight: 537.78 g/mol
• Exact Mass: 537.31
• IUPAC Name: tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccnc3c2c(-c2ccccn2)cn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C29H43N5O3Si/c1-29(2,3)37-28(35)32(4)22-11-10-16-33(19-22)25-13-15-31-27-26(25)23(24-12-8-9-14-30-24)20-34(27)21-36-17-18-38(5,6)7/h8-9,12-15,20,22H,10-11,16-19,21H2,1-7H3/t22-/m0/s1
• InChIKey: BTJOJUYFQRMUME-QFIPXVFZSA-N
• XLogP: 6.25
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.78
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 165156475) is tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccnc3c2c(-c2ccccn2)cn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is BTJOJUYFQRMUME-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H43N5O3Si/c1-29(2,3)37-28(35)32(4)22-11-10-16-33(19-22)25-13-15-31-27-26(25)23(24-12-8-9-14-30-24)20-34(27)21-36-17-18-38(5,6)7/h8-9,12-15,20,22H,10-11,16-19,21H2,1-7H3/t22-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 537.78 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 165156475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).