1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C28H30N6O3S — CID 118396196

IUPAC1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2cccnc21)N1CCN(c2cccc3c2CN(S(=O)(=O)Cc2ccccc2)CC3)CC1
InChIInChI=1S/C28H30N6O3S/c35-27(19-33-21-30-25-9-5-12-29-28(25)33)32-16-14-31(15-17-32)26-10-4-8-23-11-13-34(18-24(23)26)38(36,37)20-22-6-2-1-3-7-22/h1-10,12,21H,11,13-20H2
InChIKeyGTBIKGPRBXTRDZ-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396196) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID118396196
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2cccnc21)N1CCN(c2cccc3c2CN(S(=O)(=O)Cc2ccccc2)CC3)CC1
InChIInChI=1S/C28H30N6O3S/c35-27(19-33-21-30-25-9-5-12-29-28(25)33)32-16-14-31(15-17-32)26-10-4-8-23-11-13-34(18-24(23)26)38(36,37)20-22-6-2-1-3-7-22/h1-10,12,21H,11,13-20H2
InChIKeyGTBIKGPRBXTRDZ-UHFFFAOYSA-N
XLogP2.67
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396196) is 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is O=C(Cn1cnc2cccnc21)N1CCN(c2cccc3c2CN(S(=O)(=O)Cc2ccccc2)CC3)CC1.
What is the InChIKey of 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is GTBIKGPRBXTRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c35-27(19-33-21-30-25-9-5-12-29-28(25)33)32-16-14-31(15-17-32)26-10-4-8-23-11-13-34(18-24(23)26)38(36,37)20-22-6-2-1-3-7-22/h1-10,12,21H,11,13-20H2.
What are the key properties of 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 530.65 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 118396196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).