benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate

C36H36N4O4 — CID 122584732

About benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate

benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate (PubChem CID 122584732) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate
• PubChem CID: 122584732
• Molecular Formula: C36H36N4O4
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.27
• IUPAC Name: benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate
• SMILES: O=C(CN1CCC(c2ccnc3c2ccn3Cc2ccc(C(=O)NOCc3ccccc3)cc2)CC1)OCc1ccccc1
• InChI: InChI=1S/C36H36N4O4/c41-34(43-25-28-7-3-1-4-8-28)24-39-20-16-30(17-21-39)32-15-19-37-35-33(32)18-22-40(35)23-27-11-13-31(14-12-27)36(42)38-44-26-29-9-5-2-6-10-29/h1-15,18-19,22,30H,16-17,20-21,23-26H2,(H,38,42)
• InChIKey: FZGZUMHQKJQFGF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate?

The IUPAC name of benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate (CID 122584732) is benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate.

What is the SMILES notation for benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate?

The canonical SMILES for benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate is O=C(CN1CCC(c2ccnc3c2ccn3Cc2ccc(C(=O)NOCc3ccccc3)cc2)CC1)OCc1ccccc1.

What is the InChIKey of benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate?

The InChIKey is FZGZUMHQKJQFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c41-34(43-25-28-7-3-1-4-8-28)24-39-20-16-30(17-21-39)32-15-19-37-35-33(32)18-22-40(35)23-27-11-13-31(14-12-27)36(42)38-44-26-29-9-5-2-6-10-29/h1-15,18-19,22,30H,16-17,20-21,23-26H2,(H,38,42).

What are the key properties of benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate?

benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate has a molecular weight of 588.71 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 122584732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).