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

C24H25N5O5 — CID 5280227

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
SMILESCON(C)C(=O)c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C24H25N5O5/c1-15-14-28(22(31)16-7-5-4-6-8-16)11-12-29(15)24(33)21(30)18-13-26-19-17(9-10-25-20(18)19)23(32)27(2)34-3/h4-10,13,15,26H,11-12,14H2,1-3H3/t15-/m1/s1
InChIKeyJWXFDMMYVQVYKX-OAHLLOKOSA-N
MW463.49 g/mol
LogP1.75
Rot. Bonds5

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

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 5280227) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-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-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
PubChem CID5280227
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
SMILESCON(C)C(=O)c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C24H25N5O5/c1-15-14-28(22(31)16-7-5-4-6-8-16)11-12-29(15)24(33)21(30)18-13-26-19-17(9-10-25-20(18)19)23(32)27(2)34-3/h4-10,13,15,26H,11-12,14H2,1-3H3/t15-/m1/s1
InChIKeyJWXFDMMYVQVYKX-OAHLLOKOSA-N
XLogP1.75
TPSA115.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxy-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-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 5280227) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-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-methoxy-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-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is CON(C)C(=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-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The InChIKey is JWXFDMMYVQVYKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-15-14-28(22(31)16-7-5-4-6-8-16)11-12-29(15)24(33)21(30)18-13-26-19-17(9-10-25-20(18)19)23(32)27(2)34-3/h4-10,13,15,26H,11-12,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 5280227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).