[(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate

C27H31N5O6 — CID 86576050

About [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate

[(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate (PubChem CID 86576050) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate.

Molecular Properties

• Compound Name: [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate
• PubChem CID: 86576050
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)OC[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OC)c12
• InChI: InChI=1S/C27H31N5O6/c1-4-30(5-2)27(36)38-17-19-16-31(25(34)18-9-7-6-8-10-18)13-14-32(19)26(35)23(33)20-15-29-24-22(20)21(37-3)11-12-28-24/h6-12,15,19H,4-5,13-14,16-17H2,1-3H3,(H,28,29)/t19-/m1/s1
• InChIKey: IEIXXRUDBSCPTR-LJQANCHMSA-N
• XLogP: 2.59
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate?

The IUPAC name of [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate (CID 86576050) is [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate.

What is the SMILES notation for [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate?

The canonical SMILES for [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate is CCN(CC)C(=O)OC[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OC)c12.

What is the InChIKey of [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate?

The InChIKey is IEIXXRUDBSCPTR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-4-30(5-2)27(36)38-17-19-16-31(25(34)18-9-7-6-8-10-18)13-14-32(19)26(35)23(33)20-15-29-24-22(20)21(37-3)11-12-28-24/h6-12,15,19H,4-5,13-14,16-17H2,1-3H3,(H,28,29)/t19-/m1/s1.

What are the key properties of [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate?

[(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate has a molecular weight of 521.57 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate is sourced from PubChem (CID 86576050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).