4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile

C29H31N5O — CID 90312218

IUPAC4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C#N)cc4)cn3c2CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C29H31N5O/c1-32-15-3-16-33(19-18-32)17-14-27-29(24-8-11-26(35-2)12-9-24)31-28-13-10-25(21-34(27)28)23-6-4-22(20-30)5-7-23/h4-13,21H,3,14-19H2,1-2H3
InChIKeyFFOMRRYGEXHHIJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.73
Rot. Bonds6

About 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile

4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile (PubChem CID 90312218) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
PubChem CID90312218
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C#N)cc4)cn3c2CCN2CCCN(C)CC2)cc1
InChIInChI=1S/C29H31N5O/c1-32-15-3-16-33(19-18-32)17-14-27-29(24-8-11-26(35-2)12-9-24)31-28-13-10-25(21-34(27)28)23-6-4-22(20-30)5-7-23/h4-13,21H,3,14-19H2,1-2H3
InChIKeyFFOMRRYGEXHHIJ-UHFFFAOYSA-N
XLogP4.73
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile (CID 90312218) is 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile is COc1ccc(-c2nc3ccc(-c4ccc(C#N)cc4)cn3c2CCN2CCCN(C)CC2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The InChIKey is FFOMRRYGEXHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-32-15-3-16-33(19-18-32)17-14-27-29(24-8-11-26(35-2)12-9-24)31-28-13-10-25(21-34(27)28)23-6-4-22(20-30)5-7-23/h4-13,21H,3,14-19H2,1-2H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile has a molecular weight of 465.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 90312218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).