benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate

C34H42N4O8 — CID 68505532

IUPACbenzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate
SMILESCOCCN(CCOC)c1nc(-c2ccc(C(=O)OCc3ccccc3)cc2)c(N(CCOC)CCOC)nc1C#CC(=O)OC
InChIInChI=1S/C34H42N4O8/c1-41-21-17-37(18-22-42-2)32-29(15-16-30(39)45-5)35-33(38(19-23-43-3)20-24-44-4)31(36-32)27-11-13-28(14-12-27)34(40)46-25-26-9-7-6-8-10-26/h6-14H,17-25H2,1-5H3
InChIKeyALRPUEMJZZAWGK-UHFFFAOYSA-N
MW634.73 g/mol
LogP3.22
Rot. Bonds18

About benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate

benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate (PubChem CID 68505532) has the molecular formula C34H42N4O8 and a molecular weight of 634.73 g/mol. Its IUPAC name is benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate
PubChem CID68505532
Molecular FormulaC34H42N4O8
Molecular Weight634.73 g/mol
Exact Mass634.30
IUPAC Namebenzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate
SMILESCOCCN(CCOC)c1nc(-c2ccc(C(=O)OCc3ccccc3)cc2)c(N(CCOC)CCOC)nc1C#CC(=O)OC
InChIInChI=1S/C34H42N4O8/c1-41-21-17-37(18-22-42-2)32-29(15-16-30(39)45-5)35-33(38(19-23-43-3)20-24-44-4)31(36-32)27-11-13-28(14-12-27)34(40)46-25-26-9-7-6-8-10-26/h6-14H,17-25H2,1-5H3
InChIKeyALRPUEMJZZAWGK-UHFFFAOYSA-N
XLogP3.22
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate?
The IUPAC name of benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate (CID 68505532) is benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate.
What is the SMILES notation for benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate?
The canonical SMILES for benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate is COCCN(CCOC)c1nc(-c2ccc(C(=O)OCc3ccccc3)cc2)c(N(CCOC)CCOC)nc1C#CC(=O)OC.
What is the InChIKey of benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate?
The InChIKey is ALRPUEMJZZAWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O8/c1-41-21-17-37(18-22-42-2)32-29(15-16-30(39)45-5)35-33(38(19-23-43-3)20-24-44-4)31(36-32)27-11-13-28(14-12-27)34(40)46-25-26-9-7-6-8-10-26/h6-14H,17-25H2,1-5H3.
What are the key properties of benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate?
benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate has a molecular weight of 634.73 g/mol, XLogP of 3.22, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate is sourced from PubChem (CID 68505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).