3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

C23H23N5O4 — CID 59918907

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
SMILESCNC(=O)c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C23H23N5O4/c1-14-13-27(22(31)15-6-4-3-5-7-15)10-11-28(14)23(32)20(29)17-12-26-18-16(21(30)24-2)8-9-25-19(17)18/h3-9,12,14,26H,10-11,13H2,1-2H3,(H,24,30)/t14-/m1/s1
InChIKeyIDBOWAFTILVACR-CQSZACIVSA-N
MW433.47 g/mol
LogP1.48
Rot. Bonds4

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 59918907) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
PubChem CID59918907
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
SMILESCNC(=O)c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C23H23N5O4/c1-14-13-27(22(31)15-6-4-3-5-7-15)10-11-28(14)23(32)20(29)17-12-26-18-16(21(30)24-2)8-9-25-19(17)18/h3-9,12,14,26H,10-11,13H2,1-2H3,(H,24,30)/t14-/m1/s1
InChIKeyIDBOWAFTILVACR-CQSZACIVSA-N
XLogP1.48
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 59918907) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.
What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is CNC(=O)c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The InChIKey is IDBOWAFTILVACR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-14-13-27(22(31)15-6-4-3-5-7-15)10-11-28(14)23(32)20(29)17-12-26-18-16(21(30)24-2)8-9-25-19(17)18/h3-9,12,14,26H,10-11,13H2,1-2H3,(H,24,30)/t14-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 59918907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).