Skip to content

Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate

C35H38N6O7S — CID 165098821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
SMILESCCOc1cccc(-c2nc3ncc(CS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C35H38N6O7S/c1-4-47-30-15-8-12-27(38-30)33-39-32-34(41(33)31-28(45-2)13-9-14-29(31)46-3)37-26(20-36-32)23-49(43,44)22-25-16-18-40(19-17-25)35(42)48-21-24-10-6-5-7-11-24/h5-15,20,25H,4,16-19,21-23H2,1-3H3
InChIKeyXYZXHIKNZLDENW-UHFFFAOYSA-N
MW686.79 g/mol
LogP5.26
Rot. Bonds12

About Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate

Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate (PubChem CID 165098821) has the molecular formula C35H38N6O7S and a molecular weight of 686.79 g/mol. Its IUPAC name is benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameBenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
PubChem CID165098821
Molecular FormulaC35H38N6O7S
Molecular Weight686.79 g/mol
Exact Mass686.25
IUPAC Namebenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
SMILESCCOc1cccc(-c2nc3ncc(CS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C35H38N6O7S/c1-4-47-30-15-8-12-27(38-30)33-39-32-34(41(33)31-28(45-2)13-9-14-29(31)46-3)37-26(20-36-32)23-49(43,44)22-25-16-18-40(19-17-25)35(42)48-21-24-10-6-5-7-11-24/h5-15,20,25H,4,16-19,21-23H2,1-3H3
InChIKeyXYZXHIKNZLDENW-UHFFFAOYSA-N
XLogP5.26
TPSA147.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate (CID 165098821) is benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate is CCOc1cccc(-c2nc3ncc(CS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is XYZXHIKNZLDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O7S/c1-4-47-30-15-8-12-27(38-30)33-39-32-34(41(33)31-28(45-2)13-9-14-29(31)46-3)37-26(20-36-32)23-49(43,44)22-25-16-18-40(19-17-25)35(42)48-21-24-10-6-5-7-11-24/h5-15,20,25H,4,16-19,21-23H2,1-3H3.
What are the key properties of Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 686.79 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 165098821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.