4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile

C31H33N5O2 — CID 118647487

IUPAC4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OC[C@@H]3CCNC3)c3cncn3c2-c2ccc(CCN3CCOCC3)cc2)cc1
InChIInChI=1S/C31H33N5O2/c32-18-24-3-5-26(6-4-24)28-17-30(38-21-25-9-11-33-19-25)29-20-34-22-36(29)31(28)27-7-1-23(2-8-27)10-12-35-13-15-37-16-14-35/h1-8,17,20,22,25,33H,9-16,19,21H2/t25-/m1/s1
InChIKeyGHUXFLLGYAUIPJ-RUZDIDTESA-N
MW507.64 g/mol
LogP4.40
Rot. Bonds8

About 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile

4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (PubChem CID 118647487) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
PubChem CID118647487
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OC[C@@H]3CCNC3)c3cncn3c2-c2ccc(CCN3CCOCC3)cc2)cc1
InChIInChI=1S/C31H33N5O2/c32-18-24-3-5-26(6-4-24)28-17-30(38-21-25-9-11-33-19-25)29-20-34-22-36(29)31(28)27-7-1-23(2-8-27)10-12-35-13-15-37-16-14-35/h1-8,17,20,22,25,33H,9-16,19,21H2/t25-/m1/s1
InChIKeyGHUXFLLGYAUIPJ-RUZDIDTESA-N
XLogP4.40
TPSA74.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile (CID 118647487) is 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc(OC[C@@H]3CCNC3)c3cncn3c2-c2ccc(CCN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
The InChIKey is GHUXFLLGYAUIPJ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H33N5O2/c32-18-24-3-5-26(6-4-24)28-17-30(38-21-25-9-11-33-19-25)29-20-34-22-36(29)31(28)27-7-1-23(2-8-27)10-12-35-13-15-37-16-14-35/h1-8,17,20,22,25,33H,9-16,19,21H2/t25-/m1/s1.
What are the key properties of 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile?
4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile has a molecular weight of 507.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-morpholin-4-ylethyl)phenyl]-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118647487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).