4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile

C29H29N7O — CID 118647504

IUPAC4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)ncn4C)n3cncc23)C1
InChIInChI=1S/C29H29N7O/c1-3-35-10-4-5-21(16-35)17-37-27-12-24(22-8-6-20(13-30)7-9-22)28(36-18-31-15-26(27)36)23-11-25-29(32-14-23)34(2)19-33-25/h6-9,11-12,14-15,18-19,21H,3-5,10,16-17H2,1-2H3/t21-/m1/s1
InChIKeyFAYOJFRUWROHOB-OAQYLSRUSA-N
MW491.60 g/mol
LogP4.93
Rot. Bonds6

About 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile

4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647504) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647504
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)ncn4C)n3cncc23)C1
InChIInChI=1S/C29H29N7O/c1-3-35-10-4-5-21(16-35)17-37-27-12-24(22-8-6-20(13-30)7-9-22)28(36-18-31-15-26(27)36)23-11-25-29(32-14-23)34(2)19-33-25/h6-9,11-12,14-15,18-19,21H,3-5,10,16-17H2,1-2H3/t21-/m1/s1
InChIKeyFAYOJFRUWROHOB-OAQYLSRUSA-N
XLogP4.93
TPSA84.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647504) is 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile is CCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)ncn4C)n3cncc23)C1.
What is the InChIKey of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is FAYOJFRUWROHOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29N7O/c1-3-35-10-4-5-21(16-35)17-37-27-12-24(22-8-6-20(13-30)7-9-22)28(36-18-31-15-26(27)36)23-11-25-29(32-14-23)34(2)19-33-25/h6-9,11-12,14-15,18-19,21H,3-5,10,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 491.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).