methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C33H29N7O3 — CID 70642277

About methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70642277) has the molecular formula C33H29N7O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 70642277
• Molecular Formula: C33H29N7O3
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.23
• IUPAC Name: methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCCC1c1cnc2cc(-c3ccc(-c4cnc5nc[nH]c5c4)cc3)[nH]c2c1)c1ccccc1
• InChI: InChI=1S/C33H29N7O3/c1-43-33(42)39-30(22-6-3-2-4-7-22)32(41)40-13-5-8-29(40)24-15-27-26(34-18-24)16-25(38-27)21-11-9-20(10-12-21)23-14-28-31(35-17-23)37-19-36-28/h2-4,6-7,9-12,14-19,29-30,38H,5,8,13H2,1H3,(H,39,42)(H,35,36,37)/t29?,30-/m1/s1
• InChIKey: AYHAENCZSTUFBK-BDCODIICSA-N
• XLogP: 5.93
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70642277) is methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1c1cnc2cc(-c3ccc(-c4cnc5nc[nH]c5c4)cc3)[nH]c2c1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AYHAENCZSTUFBK-BDCODIICSA-N. The full InChI is InChI=1S/C33H29N7O3/c1-43-33(42)39-30(22-6-3-2-4-7-22)32(41)40-13-5-8-29(40)24-15-27-26(34-18-24)16-25(38-27)21-11-9-20(10-12-21)23-14-28-31(35-17-23)37-19-36-28/h2-4,6-7,9-12,14-19,29-30,38H,5,8,13H2,1H3,(H,39,42)(H,35,36,37)/t29?,30-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 571.64 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70642277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).