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

C22H27N5O3 — CID 2975859

IUPAC5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N
InChIInChI=1S/C22H27N5O3/c1-16-12-21(30)27-20-5-3-2-4-19(20)26(22(27)18(16)13-23)15-17(29)14-25-8-6-24(7-9-25)10-11-28/h2-5,12,17,28-29H,6-11,14-15H2,1H3
InChIKeyFDVXQGRVLSTUHT-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.41
Rot. Bonds6

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

5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 2975859) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID2975859
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N
InChIInChI=1S/C22H27N5O3/c1-16-12-21(30)27-20-5-3-2-4-19(20)26(22(27)18(16)13-23)15-17(29)14-25-8-6-24(7-9-25)10-11-28/h2-5,12,17,28-29H,6-11,14-15H2,1H3
InChIKeyFDVXQGRVLSTUHT-UHFFFAOYSA-N
XLogP0.41
TPSA97.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 2975859) is 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N.
What is the InChIKey of 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is FDVXQGRVLSTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16-12-21(30)27-20-5-3-2-4-19(20)26(22(27)18(16)13-23)15-17(29)14-25-8-6-24(7-9-25)10-11-28/h2-5,12,17,28-29H,6-11,14-15H2,1H3.
What are the key properties of 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 2975859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).