2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C33H33N5O — CID 19259137

IUPAC2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(OCCN2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1
InChIInChI=1S/C33H33N5O/c1-24-12-14-27(15-13-24)39-21-20-36-16-18-37(19-17-36)33-28(22-26-8-4-3-5-9-26)25(2)29(23-34)32-35-30-10-6-7-11-31(30)38(32)33/h3-15H,16-22H2,1-2H3
InChIKeyBHQFFQMHFMTWTP-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.77
Rot. Bonds7

About 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259137) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID19259137
Molecular FormulaC33H33N5O
Molecular Weight515.66 g/mol
Exact Mass515.27
IUPAC Name2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(OCCN2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1
InChIInChI=1S/C33H33N5O/c1-24-12-14-27(15-13-24)39-21-20-36-16-18-37(19-17-36)33-28(22-26-8-4-3-5-9-26)25(2)29(23-34)32-35-30-10-6-7-11-31(30)38(32)33/h3-15H,16-22H2,1-2H3
InChIKeyBHQFFQMHFMTWTP-UHFFFAOYSA-N
XLogP5.77
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259137) is 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(OCCN2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1.
What is the InChIKey of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is BHQFFQMHFMTWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O/c1-24-12-14-27(15-13-24)39-21-20-36-16-18-37(19-17-36)33-28(22-26-8-4-3-5-9-26)25(2)29(23-34)32-35-30-10-6-7-11-31(30)38(32)33/h3-15H,16-22H2,1-2H3.
What are the key properties of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 515.66 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).