5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one

C41H65N5O13 — CID 139714982

IUPAC5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCOCN(COCCOCCC(=O)C(=C)C)c1nc(OCC)nc(N(COCCOCCC(=O)C(=C)C)COCCOCCC(=O)C(=C)C)n1
InChIInChI=1S/C41H65N5O13/c1-10-59-41-43-39(45(27-55-23-19-51-15-11-35(47)31(2)3)28-56-24-20-52-16-12-36(48)32(4)5)42-40(44-41)46(29-57-25-21-53-17-13-37(49)33(6)7)30-58-26-22-54-18-14-38(50)34(8)9/h2,4,6,8,10-30H2,1,3,5,7,9H3
InChIKeyFKQMEDOSYARNJL-UHFFFAOYSA-N
MW835.99 g/mol
LogP3.99
Rot. Bonds40

About 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one

5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one (PubChem CID 139714982) has the molecular formula C41H65N5O13 and a molecular weight of 835.99 g/mol. Its IUPAC name is 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
PubChem CID139714982
Molecular FormulaC41H65N5O13
Molecular Weight835.99 g/mol
Exact Mass835.46
IUPAC Name5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCOCN(COCCOCCC(=O)C(=C)C)c1nc(OCC)nc(N(COCCOCCC(=O)C(=C)C)COCCOCCC(=O)C(=C)C)n1
InChIInChI=1S/C41H65N5O13/c1-10-59-41-43-39(45(27-55-23-19-51-15-11-35(47)31(2)3)28-56-24-20-52-16-12-36(48)32(4)5)42-40(44-41)46(29-57-25-21-53-17-13-37(49)33(6)7)30-58-26-22-54-18-14-38(50)34(8)9/h2,4,6,8,10-30H2,1,3,5,7,9H3
InChIKeyFKQMEDOSYARNJL-UHFFFAOYSA-N
XLogP3.99
TPSA196.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 53.99
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-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-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

Related Compounds

5-[[[4-[Bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one
CID 18934132
5-[[[4,6-Bis[bis[(4-methyl-3-oxopent-4-enoxy)methyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enoxy)methyl]amino]methoxy]-2-methylpent-1-en-3-one
CID 21847373
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
5-[[[4,6-Bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one
CID 88667685
5-[2-[[(4-Ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
CID 139720457
5-[1-[[[4-[Bis[1-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[1-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
CID 141574566

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one (CID 139714982) is 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOCCOCN(COCCOCCC(=O)C(=C)C)c1nc(OCC)nc(N(COCCOCCC(=O)C(=C)C)COCCOCCC(=O)C(=C)C)n1.
What is the InChIKey of 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
The InChIKey is FKQMEDOSYARNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N5O13/c1-10-59-41-43-39(45(27-55-23-19-51-15-11-35(47)31(2)3)28-56-24-20-52-16-12-36(48)32(4)5)42-40(44-41)46(29-57-25-21-53-17-13-37(49)33(6)7)30-58-26-22-54-18-14-38(50)34(8)9/h2,4,6,8,10-30H2,1,3,5,7,9H3.
What are the key properties of 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one has a molecular weight of 835.99 g/mol, XLogP of 3.99, 40 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[4-[bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one is sourced from PubChem (CID 139714982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).