[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate

C26H29N3O7 — CID 59858153

IUPAC[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCc1ccc(O)c(-n2n3c4ccc(OC(=O)C(C)(C)C)cc4n23)c1
InChIInChI=1S/C26H29N3O7/c1-16(2)24(32)35-13-12-34-23(31)11-7-17-6-10-22(30)21(14-17)29-27-19-9-8-18(15-20(19)28(27)29)36-25(33)26(3,4)5/h6,8-10,14-15,30H,1,7,11-13H2,2-5H3
InChIKeyWQQCIXAGPVSGOE-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.67
Rot. Bonds9

About [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate

[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate (PubChem CID 59858153) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate
PubChem CID59858153
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCc1ccc(O)c(-n2n3c4ccc(OC(=O)C(C)(C)C)cc4n23)c1
InChIInChI=1S/C26H29N3O7/c1-16(2)24(32)35-13-12-34-23(31)11-7-17-6-10-22(30)21(14-17)29-27-19-9-8-18(15-20(19)28(27)29)36-25(33)26(3,4)5/h6,8-10,14-15,30H,1,7,11-13H2,2-5H3
InChIKeyWQQCIXAGPVSGOE-UHFFFAOYSA-N
XLogP3.67
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate
CID 58969645
2-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 21301778
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
CID 159033602
[3-[[8-(4-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 58969652
[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2-methylprop-2-enoate;[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2-methylprop-2-enoate;[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2-methylprop-2-enoate;[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] prop-2-enoate;[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2-methylprop-2-enoate;[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2-methylprop-2-enoate
CID 158796422
ethenyl 8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;ethenyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;ethenyl 8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
CID 158942454
[4-[4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 146513219
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
ethenyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;ethenyl 8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
CID 160932536
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247

Frequently Asked Questions

What is the IUPAC name of [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate (CID 59858153) is [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCCOC(=O)CCc1ccc(O)c(-n2n3c4ccc(OC(=O)C(C)(C)C)cc4n23)c1.
What is the InChIKey of [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate?
The InChIKey is WQQCIXAGPVSGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-16(2)24(32)35-13-12-34-23(31)11-7-17-6-10-22(30)21(14-17)29-27-19-9-8-18(15-20(19)28(27)29)36-25(33)26(3,4)5/h6,8-10,14-15,30H,1,7,11-13H2,2-5H3.
What are the key properties of [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate?
[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate has a molecular weight of 495.53 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).