5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one

C39H54N6O12 — CID 70443323

IUPAC5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCN(COCCC(=O)C=C)c1nc(N(COCCC(=O)C=C)COCCC(=O)C=C)nc(N(COCCC(=O)C=C)COCCC(=O)C=C)n1
InChIInChI=1S/C39H54N6O12/c1-7-31(46)13-19-52-25-43(26-53-20-14-32(47)8-2)37-40-38(44(27-54-21-15-33(48)9-3)28-55-22-16-34(49)10-4)42-39(41-37)45(29-56-23-17-35(50)11-5)30-57-24-18-36(51)12-6/h7-12H,1-6,13-30H2
InChIKeyUDAOEJRFCGEJBQ-UHFFFAOYSA-N
MW798.89 g/mol
LogP3.01
Rot. Bonds39

About 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one

5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one (PubChem CID 70443323) has the molecular formula C39H54N6O12 and a molecular weight of 798.89 g/mol. Its IUPAC name is 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one.

Molecular Properties

Compound Name5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one
PubChem CID70443323
Molecular FormulaC39H54N6O12
Molecular Weight798.89 g/mol
Exact Mass798.38
IUPAC Name5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCN(COCCC(=O)C=C)c1nc(N(COCCC(=O)C=C)COCCC(=O)C=C)nc(N(COCCC(=O)C=C)COCCC(=O)C=C)n1
InChIInChI=1S/C39H54N6O12/c1-7-31(46)13-19-52-25-43(26-53-20-14-32(47)8-2)37-40-38(44(27-54-21-15-33(48)9-3)28-55-22-16-34(49)10-4)42-39(41-37)45(29-56-23-17-35(50)11-5)30-57-24-18-36(51)12-6/h7-12H,1-6,13-30H2
InChIKeyUDAOEJRFCGEJBQ-UHFFFAOYSA-N
XLogP3.01
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one 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 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one?
The IUPAC name of 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one (CID 70443323) is 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one.
What is the SMILES notation for 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one?
The canonical SMILES for 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one is C=CC(=O)CCOCN(COCCC(=O)C=C)c1nc(N(COCCC(=O)C=C)COCCC(=O)C=C)nc(N(COCCC(=O)C=C)COCCC(=O)C=C)n1.
What is the InChIKey of 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one?
The InChIKey is UDAOEJRFCGEJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O12/c1-7-31(46)13-19-52-25-43(26-53-20-14-32(47)8-2)37-40-38(44(27-54-21-15-33(48)9-3)28-55-22-16-34(49)10-4)42-39(41-37)45(29-56-23-17-35(50)11-5)30-57-24-18-36(51)12-6/h7-12H,1-6,13-30H2.
What are the key properties of 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one?
5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one has a molecular weight of 798.89 g/mol, XLogP of 3.01, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4,6-bis[bis(3-oxopent-4-enoxymethyl)amino]-1,3,5-triazin-2-yl]-(3-oxopent-4-enoxymethyl)amino]methoxy]pent-1-en-3-one is sourced from PubChem (CID 70443323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).