5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C21H25N5O3 — CID 53325179

IUPAC5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCN(CCO)CC3)c2c1C#N
InChIInChI=1S/C21H25N5O3/c1-15-12-19(28)26-18-5-3-2-4-17(18)25(21(26)16(15)13-22)14-20(29)24-8-6-23(7-9-24)10-11-27/h2-5,12,20,27,29H,6-11,14H2,1H3/t20-/m0/s1
InChIKeyMMKIDRUDRAIDAL-FQEVSTJZSA-N
MW395.46 g/mol
LogP0.36
Rot. Bonds5

About 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 53325179) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID53325179
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCN(CCO)CC3)c2c1C#N
InChIInChI=1S/C21H25N5O3/c1-15-12-19(28)26-18-5-3-2-4-17(18)25(21(26)16(15)13-22)14-20(29)24-8-6-23(7-9-24)10-11-27/h2-5,12,20,27,29H,6-11,14H2,1H3/t20-/m0/s1
InChIKeyMMKIDRUDRAIDAL-FQEVSTJZSA-N
XLogP0.36
TPSA97.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile 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 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 53325179) is 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCN(CCO)CC3)c2c1C#N.
What is the InChIKey of 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MMKIDRUDRAIDAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15-12-19(28)26-18-5-3-2-4-17(18)25(21(26)16(15)13-22)14-20(29)24-8-6-23(7-9-24)10-11-27/h2-5,12,20,27,29H,6-11,14H2,1H3/t20-/m0/s1.
What are the key properties of 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-hydroxy-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 53325179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).