1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone

C28H27N3O5S — CID 155528278

IUPAC1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
SMILESCOc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)ccc3n2)cc1OC
InChIInChI=1S/C28H27N3O5S/c1-19(32)20-4-8-24(9-5-20)37(33,34)31-14-12-21(13-15-31)23-7-11-28-29-25(18-30(28)17-23)22-6-10-26(35-2)27(16-22)36-3/h4-12,16-18H,13-15H2,1-3H3
InChIKeyAJOGHAKLLCQERK-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.70
Rot. Bonds7

About 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone

1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone (PubChem CID 155528278) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
PubChem CID155528278
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
SMILESCOc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)ccc3n2)cc1OC
InChIInChI=1S/C28H27N3O5S/c1-19(32)20-4-8-24(9-5-20)37(33,34)31-14-12-21(13-15-31)23-7-11-28-29-25(18-30(28)17-23)22-6-10-26(35-2)27(16-22)36-3/h4-12,16-18H,13-15H2,1-3H3
InChIKeyAJOGHAKLLCQERK-UHFFFAOYSA-N
XLogP4.70
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone (CID 155528278) is 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone is COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)ccc3n2)cc1OC.
What is the InChIKey of 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
The InChIKey is AJOGHAKLLCQERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-19(32)20-4-8-24(9-5-20)37(33,34)31-14-12-21(13-15-31)23-7-11-28-29-25(18-30(28)17-23)22-6-10-26(35-2)27(16-22)36-3/h4-12,16-18H,13-15H2,1-3H3.
What are the key properties of 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone?
1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone has a molecular weight of 517.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 155528278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).