2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride

C26H33ClN4O2 — CID 162333710

IUPAC2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
SMILESCCc1c(C2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C)(CO)CC1.Cl
InChIInChI=1S/C26H32N4O2.ClH/c1-3-19-23(18-8-14-32-15-9-18)20(16-27)24-28-21-6-4-5-7-22(21)30(24)25(19)29-12-10-26(2,17-31)11-13-29;/h4-7,18,31H,3,8-15,17H2,1-2H3;1H
InChIKeyQLGOFAYRDJWXHZ-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.84
Rot. Bonds4

About 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride

2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride (PubChem CID 162333710) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
PubChem CID162333710
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
SMILESCCc1c(C2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C)(CO)CC1.Cl
InChIInChI=1S/C26H32N4O2.ClH/c1-3-19-23(18-8-14-32-15-9-18)20(16-27)24-28-21-6-4-5-7-22(21)30(24)25(19)29-12-10-26(2,17-31)11-13-29;/h4-7,18,31H,3,8-15,17H2,1-2H3;1H
InChIKeyQLGOFAYRDJWXHZ-UHFFFAOYSA-N
XLogP4.84
TPSA73.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide;hydrochloride
CID 158631686
3-chloro-2-ethyl-1-morpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 14221184
ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
CID 162338755
1-[4-cyano-2-methyl-3-(oxolan-3-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide
CID 71275008
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
2-ethyl-3-methyl-1-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3348851
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate
CID 71275105
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The IUPAC name of 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride (CID 162333710) is 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride.
What is the SMILES notation for 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The canonical SMILES for 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride is CCc1c(C2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C)(CO)CC1.Cl.
What is the InChIKey of 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
The InChIKey is QLGOFAYRDJWXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.ClH/c1-3-19-23(18-8-14-32-15-9-18)20(16-27)24-28-21-6-4-5-7-22(21)30(24)25(19)29-12-10-26(2,17-31)11-13-29;/h4-7,18,31H,3,8-15,17H2,1-2H3;1H.
What are the key properties of 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride?
2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride has a molecular weight of 469.03 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride is sourced from PubChem (CID 162333710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).