2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid

C21H23N5O3 — CID 120965245

IUPAC2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1cc(N2CCOC(CN(C)CC(=O)O)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H23N5O3/c1-14-9-19(25-7-8-29-15(12-25)11-24(2)13-20(27)28)26-18-6-4-3-5-17(18)23-21(26)16(14)10-22/h3-6,9,15H,7-8,11-13H2,1-2H3,(H,27,28)
InChIKeyUMXXKPWXDVSVRC-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.89
Rot. Bonds5

About 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 120965245) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID120965245
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1cc(N2CCOC(CN(C)CC(=O)O)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H23N5O3/c1-14-9-19(25-7-8-29-15(12-25)11-24(2)13-20(27)28)26-18-6-4-3-5-17(18)23-21(26)16(14)10-22/h3-6,9,15H,7-8,11-13H2,1-2H3,(H,27,28)
InChIKeyUMXXKPWXDVSVRC-UHFFFAOYSA-N
XLogP1.89
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid (CID 120965245) is 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid is Cc1cc(N2CCOC(CN(C)CC(=O)O)C2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is UMXXKPWXDVSVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-9-19(25-7-8-29-15(12-25)11-24(2)13-20(27)28)26-18-6-4-3-5-17(18)23-21(26)16(14)10-22/h3-6,9,15H,7-8,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 393.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 120965245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).