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'}

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

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

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-dimethylboranylbenzoate
CID 58436969
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
benzyl 2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69266416
benzyl 4-trimethylsilyloxybenzoate
CID 528810
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177
dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate
CID 146604293
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607

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).