4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile

C31H33N7O — CID 118647586

IUPAC4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCC(C)c1nc2cc(-c3c(-c4ccc(C#N)cc4)cc(OC[C@@H]4CCCN(C)C4)c4cncn34)cnc2n1C
InChIInChI=1S/C31H33N7O/c1-20(2)30-35-26-12-24(15-34-31(26)37(30)4)29-25(23-9-7-21(14-32)8-10-23)13-28(27-16-33-19-38(27)29)39-18-22-6-5-11-36(3)17-22/h7-10,12-13,15-16,19-20,22H,5-6,11,17-18H2,1-4H3/t22-/m1/s1
InChIKeyUHPNPBXEFRGYRQ-JOCHJYFZSA-N
MW519.65 g/mol
LogP5.67
Rot. Bonds6

About 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile

4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647586) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647586
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESCC(C)c1nc2cc(-c3c(-c4ccc(C#N)cc4)cc(OC[C@@H]4CCCN(C)C4)c4cncn34)cnc2n1C
InChIInChI=1S/C31H33N7O/c1-20(2)30-35-26-12-24(15-34-31(26)37(30)4)29-25(23-9-7-21(14-32)8-10-23)13-28(27-16-33-19-38(27)29)39-18-22-6-5-11-36(3)17-22/h7-10,12-13,15-16,19-20,22H,5-6,11,17-18H2,1-4H3/t22-/m1/s1
InChIKeyUHPNPBXEFRGYRQ-JOCHJYFZSA-N
XLogP5.67
TPSA84.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647586) is 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile is CC(C)c1nc2cc(-c3c(-c4ccc(C#N)cc4)cc(OC[C@@H]4CCCN(C)C4)c4cncn34)cnc2n1C.
What is the InChIKey of 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is UHPNPBXEFRGYRQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33N7O/c1-20(2)30-35-26-12-24(15-34-31(26)37(30)4)29-25(23-9-7-21(14-32)8-10-23)13-28(27-16-33-19-38(27)29)39-18-22-6-5-11-36(3)17-22/h7-10,12-13,15-16,19-20,22H,5-6,11,17-18H2,1-4H3/t22-/m1/s1.
What are the key properties of 4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[8-[[(3R)-1-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 519.65 g/mol, XLogP of 5.67, 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-methylpiperidin-3-yl]methoxy]-5-(3-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-6-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).