[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate

C35H40N6O14 — CID 101117138

IUPAC[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(COC(=O)C=C)c1nc(N(COC(=O)C=C)COC(=O)C=C)nc(N(COC(=O)C=C)OCCOc2ccc(C(=O)C(C)(C)O)cc2)n1
InChIInChI=1S/C35H40N6O14/c1-8-26(42)50-19-39(20-51-27(43)9-2)32-36-33(40(21-52-28(44)10-3)22-53-29(45)11-4)38-34(37-32)41(23-54-30(46)12-5)55-18-17-49-25-15-13-24(14-16-25)31(47)35(6,7)48/h8-16,48H,1-5,17-23H2,6-7H3
InChIKeyHPNWQRKGFYIGRV-UHFFFAOYSA-N
MW768.73 g/mol
LogP1.69
Rot. Bonds25

About [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate

[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate (PubChem CID 101117138) has the molecular formula C35H40N6O14 and a molecular weight of 768.73 g/mol. Its IUPAC name is [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate.

Molecular Properties

Compound Name[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
PubChem CID101117138
Molecular FormulaC35H40N6O14
Molecular Weight768.73 g/mol
Exact Mass768.26
IUPAC Name[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(COC(=O)C=C)c1nc(N(COC(=O)C=C)COC(=O)C=C)nc(N(COC(=O)C=C)OCCOc2ccc(C(=O)C(C)(C)O)cc2)n1
InChIInChI=1S/C35H40N6O14/c1-8-26(42)50-19-39(20-51-27(43)9-2)32-36-33(40(21-52-28(44)10-3)22-53-29(45)11-4)38-34(37-32)41(23-54-30(46)12-5)55-18-17-49-25-15-13-24(14-16-25)31(47)35(6,7)48/h8-16,48H,1-5,17-23H2,6-7H3
InChIKeyHPNWQRKGFYIGRV-UHFFFAOYSA-N
XLogP1.69
TPSA235.65 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate with MolForge

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Related Compounds

[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate
CID 132518202
4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 152542710
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687

Frequently Asked Questions

What is the IUPAC name of [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate?
The IUPAC name of [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate (CID 101117138) is [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate.
What is the SMILES notation for [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate?
The canonical SMILES for [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate is C=CC(=O)OCN(COC(=O)C=C)c1nc(N(COC(=O)C=C)COC(=O)C=C)nc(N(COC(=O)C=C)OCCOc2ccc(C(=O)C(C)(C)O)cc2)n1.
What is the InChIKey of [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate?
The InChIKey is HPNWQRKGFYIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O14/c1-8-26(42)50-19-39(20-51-27(43)9-2)32-36-33(40(21-52-28(44)10-3)22-53-29(45)11-4)38-34(37-32)41(23-54-30(46)12-5)55-18-17-49-25-15-13-24(14-16-25)31(47)35(6,7)48/h8-16,48H,1-5,17-23H2,6-7H3.
What are the key properties of [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate?
[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate has a molecular weight of 768.73 g/mol, XLogP of 1.69, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate is sourced from PubChem (CID 101117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).