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

C34H37N7O7S — CID 146463223

IUPACbenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCCOc1cccc(-c2nc3ncc(NS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C34H37N7O7S/c1-4-47-29-15-8-12-25(36-29)32-38-31-33(41(32)30-26(45-2)13-9-14-27(30)46-3)37-28(20-35-31)39-49(43,44)22-24-16-18-40(19-17-24)34(42)48-21-23-10-6-5-7-11-23/h5-15,20,24H,4,16-19,21-22H2,1-3H3,(H,37,39)
InChIKeyOERASUGNONJCIW-UHFFFAOYSA-N
MW687.78 g/mol
LogP5.08
Rot. Bonds12

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

benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate (PubChem CID 146463223) has the molecular formula C34H37N7O7S and a molecular weight of 687.78 g/mol. Its IUPAC name is benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate
PubChem CID146463223
Molecular FormulaC34H37N7O7S
Molecular Weight687.78 g/mol
Exact Mass687.25
IUPAC Namebenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCCOc1cccc(-c2nc3ncc(NS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C34H37N7O7S/c1-4-47-29-15-8-12-25(36-29)32-38-31-33(41(32)30-26(45-2)13-9-14-27(30)46-3)37-28(20-35-31)39-49(43,44)22-24-16-18-40(19-17-24)34(42)48-21-23-10-6-5-7-11-23/h5-15,20,24H,4,16-19,21-22H2,1-3H3,(H,37,39)
InChIKeyOERASUGNONJCIW-UHFFFAOYSA-N
XLogP5.08
TPSA159.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
CID 165098821
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine
CID 146509286
3-(2,4-dimethoxy-3-pyridinyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfonylmethyl)imidazo[4,5-b]pyrazine
CID 165002009
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 153339204
3-(cyclopropylsulfonylmethyl)-5-(2,6-dimethoxyphenyl)-6-(6-ethoxy-2-pyridinyl)imidazo[4,5-c]pyridazine
CID 165060125
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 149448267
1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol
CID 146509350
1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
CID 146509328
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-5-fluoropyridine-2-sulfinamide
CID 146509427
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073

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]sulfamoylmethyl]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]sulfamoylmethyl]piperidine-1-carboxylate (CID 146463223) is benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]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]sulfamoylmethyl]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]sulfamoylmethyl]piperidine-1-carboxylate is CCOc1cccc(-c2nc3ncc(NS(=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]sulfamoylmethyl]piperidine-1-carboxylate?
The InChIKey is OERASUGNONJCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O7S/c1-4-47-29-15-8-12-25(36-29)32-38-31-33(41(32)30-26(45-2)13-9-14-27(30)46-3)37-28(20-35-31)39-49(43,44)22-24-16-18-40(19-17-24)34(42)48-21-23-10-6-5-7-11-23/h5-15,20,24H,4,16-19,21-22H2,1-3H3,(H,37,39).
What are the key properties of benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate?
benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate has a molecular weight of 687.78 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 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]sulfamoylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146463223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).