dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate

C34H40N6O8 — CID 24852695

IUPACdibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1C#N
InChIInChI=1S/C34H40N6O8/c1-44-17-13-39(14-18-45-2)31-28(22-35)36-32(40-15-19-46-20-16-40)30(38-31)33(42)37-27(34(43)48-24-26-11-7-4-8-12-26)21-29(41)47-23-25-9-5-3-6-10-25/h3-12,27H,13-21,23-24H2,1-2H3,(H,37,42)
InChIKeyRMZCROPJORLCPE-UHFFFAOYSA-N
MW660.73 g/mol
LogP2.26
Rot. Bonds17

About dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate

dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate (PubChem CID 24852695) has the molecular formula C34H40N6O8 and a molecular weight of 660.73 g/mol. Its IUPAC name is dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
PubChem CID24852695
Molecular FormulaC34H40N6O8
Molecular Weight660.73 g/mol
Exact Mass660.29
IUPAC Namedibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1C#N
InChIInChI=1S/C34H40N6O8/c1-44-17-13-39(14-18-45-2)31-28(22-35)36-32(40-15-19-46-20-16-40)30(38-31)33(42)37-27(34(43)48-24-26-11-7-4-8-12-26)21-29(41)47-23-25-9-5-3-6-10-25/h3-12,27H,13-21,23-24H2,1-2H3,(H,37,42)
InChIKeyRMZCROPJORLCPE-UHFFFAOYSA-N
XLogP2.26
TPSA165.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate (CID 24852695) is dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate is COCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1C#N.
What is the InChIKey of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is RMZCROPJORLCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8/c1-44-17-13-39(14-18-45-2)31-28(22-35)36-32(40-15-19-46-20-16-40)30(38-31)33(42)37-27(34(43)48-24-26-11-7-4-8-12-26)21-29(41)47-23-25-9-5-3-6-10-25/h3-12,27H,13-21,23-24H2,1-2H3,(H,37,42).
What are the key properties of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 660.73 g/mol, XLogP of 2.26, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 24852695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).