4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile

C29H29N5O3 — CID 118647354

IUPAC4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)OCCO4)n3cncc23)C1
InChIInChI=1S/C29H29N5O3/c1-2-33-9-3-4-21(17-33)18-37-26-13-24(22-7-5-20(14-30)6-8-22)28(34-19-31-16-25(26)34)23-12-27-29(32-15-23)36-11-10-35-27/h5-8,12-13,15-16,19,21H,2-4,9-11,17-18H2,1H3/t21-/m1/s1
InChIKeyBMEXHICKXPFCFN-OAQYLSRUSA-N
MW495.58 g/mol
LogP4.82
Rot. Bonds6

About 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile

4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647354) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647354
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)OCCO4)n3cncc23)C1
InChIInChI=1S/C29H29N5O3/c1-2-33-9-3-4-21(17-33)18-37-26-13-24(22-7-5-20(14-30)6-8-22)28(34-19-31-16-25(26)34)23-12-27-29(32-15-23)36-11-10-35-27/h5-8,12-13,15-16,19,21H,2-4,9-11,17-18H2,1H3/t21-/m1/s1
InChIKeyBMEXHICKXPFCFN-OAQYLSRUSA-N
XLogP4.82
TPSA84.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile with MolForge

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Related Compounds

4-[5-(5,6-dimethyl-3-pyridinyl)-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647388
4-[8-[(1-ethylpiperidin-3-yl)methoxy]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647477
4-[5-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647429
4-[5-(5,6-dimethyl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647481
4-[5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647497
4-[5-(5-amino-6-methoxy-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647425
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647536
4-[5-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-8-methoxyimidazo[1,5-a]pyridin-6-yl]benzonitrile;1-methylpiperidine
CID 144996948
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647417
4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647487
4-[5-[5-amino-6-[amino(cyclopropyl)amino]-3-pyridinyl]-8-methoxyimidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 144996918
4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
CID 118647345

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647354) is 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is CCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3cnc4c(c3)OCCO4)n3cncc23)C1.
What is the InChIKey of 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is BMEXHICKXPFCFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-2-33-9-3-4-21(17-33)18-37-26-13-24(22-7-5-20(14-30)6-8-22)28(34-19-31-16-25(26)34)23-12-27-29(32-15-23)36-11-10-35-27/h5-8,12-13,15-16,19,21H,2-4,9-11,17-18H2,1H3/t21-/m1/s1.
What are the key properties of 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 495.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).