6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile

C23H28N6O2 — CID 70958401

IUPAC6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCN(CCO)CC1
InChIInChI=1S/C23H28N6O2/c1-16-13-18(19-14-21-23(20(15-24)25-19)26-27-28(21)2)3-4-22(16)31-12-7-17-5-8-29(9-6-17)10-11-30/h3-4,13-14,17,30H,5-12H2,1-2H3
InChIKeyMGNDKSGESUDFHV-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.68
Rot. Bonds7

About 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile

6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 70958401) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID70958401
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCN(CCO)CC1
InChIInChI=1S/C23H28N6O2/c1-16-13-18(19-14-21-23(20(15-24)25-19)26-27-28(21)2)3-4-22(16)31-12-7-17-5-8-29(9-6-17)10-11-30/h3-4,13-14,17,30H,5-12H2,1-2H3
InChIKeyMGNDKSGESUDFHV-UHFFFAOYSA-N
XLogP2.68
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (CID 70958401) is 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCN(CCO)CC1.
What is the InChIKey of 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is MGNDKSGESUDFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-16-13-18(19-14-21-23(20(15-24)25-19)26-27-28(21)2)3-4-22(16)31-12-7-17-5-8-29(9-6-17)10-11-30/h3-4,13-14,17,30H,5-12H2,1-2H3.
What are the key properties of 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 70958401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).