4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide

C25H29N5O2 — CID 21250176

IUPAC4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N4CCCC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H29N5O2/c1-25(2,24(32)30-12-4-5-13-30)18-10-11-21-19(15-18)28-20(23(31)29(21)3)14-16-6-8-17(9-7-16)22(26)27/h6-11,15H,4-5,12-14H2,1-3H3,(H3,26,27)
InChIKeyNSRPFWUFZRMLQX-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.71
Rot. Bonds5

About 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide

4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (PubChem CID 21250176) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
PubChem CID21250176
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N4CCCC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H29N5O2/c1-25(2,24(32)30-12-4-5-13-30)18-10-11-21-19(15-18)28-20(23(31)29(21)3)14-16-6-8-17(9-7-16)22(26)27/h6-11,15H,4-5,12-14H2,1-3H3,(H3,26,27)
InChIKeyNSRPFWUFZRMLQX-UHFFFAOYSA-N
XLogP2.71
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (CID 21250176) is 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N4CCCC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The InChIKey is NSRPFWUFZRMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-25(2,24(32)30-12-4-5-13-30)18-10-11-21-19(15-18)28-20(23(31)29(21)3)14-16-6-8-17(9-7-16)22(26)27/h6-11,15H,4-5,12-14H2,1-3H3,(H3,26,27).
What are the key properties of 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide has a molecular weight of 431.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 21250176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).