5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C27H29N5O2 — CID 3608938

IUPAC5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(Cc4ccccc4)CC3)c2c1C#N
InChIInChI=1S/C27H29N5O2/c1-20-15-26(34)32-25-10-6-5-9-24(25)31(27(32)23(20)16-28)19-22(33)18-30-13-11-29(12-14-30)17-21-7-3-2-4-8-21/h2-10,15,22,33H,11-14,17-19H2,1H3
InChIKeyJZMZJELIIXNAIZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.61
Rot. Bonds6

About 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3608938) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3608938
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(Cc4ccccc4)CC3)c2c1C#N
InChIInChI=1S/C27H29N5O2/c1-20-15-26(34)32-25-10-6-5-9-24(25)31(27(32)23(20)16-28)19-22(33)18-30-13-11-29(12-14-30)17-21-7-3-2-4-8-21/h2-10,15,22,33H,11-14,17-19H2,1H3
InChIKeyJZMZJELIIXNAIZ-UHFFFAOYSA-N
XLogP2.61
TPSA76.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3608938) is 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(Cc4ccccc4)CC3)c2c1C#N.
What is the InChIKey of 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JZMZJELIIXNAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-20-15-26(34)32-25-10-6-5-9-24(25)31(27(32)23(20)16-28)19-22(33)18-30-13-11-29(12-14-30)17-21-7-3-2-4-8-21/h2-10,15,22,33H,11-14,17-19H2,1H3.
What are the key properties of 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3608938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).