3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine

C28H32N4O — CID 66556606

IUPAC3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C)c(C)c4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C28H32N4O/c1-20-5-6-23(17-21(20)2)24-9-12-27-30-28(22-7-10-25(33-3)11-8-22)26(32(27)18-24)19-31-15-4-13-29-14-16-31/h5-12,17-18,29H,4,13-16,19H2,1-3H3
InChIKeyBJAJOHCYUJDKMN-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.09
Rot. Bonds5

About 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine

3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine (PubChem CID 66556606) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
PubChem CID66556606
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C)c(C)c4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C28H32N4O/c1-20-5-6-23(17-21(20)2)24-9-12-27-30-28(22-7-10-25(33-3)11-8-22)26(32(27)18-24)19-31-15-4-13-29-14-16-31/h5-12,17-18,29H,4,13-16,19H2,1-3H3
InChIKeyBJAJOHCYUJDKMN-UHFFFAOYSA-N
XLogP5.09
TPSA41.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)-6-(4-methylphenyl)imidazo[1,2-a]pyridine
CID 66555929
3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine
CID 90312078
6-bromo-2-(4-methoxyphenyl)-3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 2757048
5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile
CID 66555767
2-(3-methoxyphenyl)-6-methyl-3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 2759685
4-[3-(1,4-diazepan-1-ylmethyl)-6-pyrimidin-5-ylimidazo[1,2-a]pyridin-2-yl]benzonitrile
CID 66555596
2-(4-methoxyphenyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-pyridin-4-ylimidazo[1,2-a]pyridine
CID 66556604
2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-(1-methylpyrrol-2-yl)imidazo[1,2-a]pyridine
CID 66554564
2-(4-chlorophenyl)-3-(1,4-diazepan-1-ylmethyl)-6-thiophen-2-ylimidazo[1,2-a]pyridine
CID 90312529
2-(3,4-dimethylphenyl)-5-methyl-3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 39146345
cyclobutyl-[4-[[6-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83285824
6-chloro-3-(piperazin-1-ylmethyl)-2-pyridin-4-ylimidazo[1,2-a]pyridine
CID 39148253

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine (CID 66556606) is 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine is COc1ccc(-c2nc3ccc(-c4ccc(C)c(C)c4)cn3c2CN2CCCNCC2)cc1.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine?
The InChIKey is BJAJOHCYUJDKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-20-5-6-23(17-21(20)2)24-9-12-27-30-28(22-7-10-25(33-3)11-8-22)26(32(27)18-24)19-31-15-4-13-29-14-16-31/h5-12,17-18,29H,4,13-16,19H2,1-3H3.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine?
3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine has a molecular weight of 440.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 66556606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).