[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

C23H26N4O4 — CID 58969652

IUPAC[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
SMILESC=C(C)C(=O)OCCC(=O)Nc1ccc2c(c1)n1n(-c3ccc(C(C)(C)C)cc3O)n21
InChIInChI=1S/C23H26N4O4/c1-14(2)22(30)31-11-10-21(29)24-16-7-9-17-19(13-16)27-25(17)26(27)18-8-6-15(12-20(18)28)23(3,4)5/h6-9,12-13,28H,1,10-11H2,2-5H3,(H,24,29)
InChIKeyGIWXBEPGMAGRNS-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.87
Rot. Bonds6

About [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

[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 (PubChem CID 58969652) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58969652
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[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
SMILESC=C(C)C(=O)OCCC(=O)Nc1ccc2c(c1)n1n(-c3ccc(C(C)(C)C)cc3O)n21
InChIInChI=1S/C23H26N4O4/c1-14(2)22(30)31-11-10-21(29)24-16-7-9-17-19(13-16)27-25(17)26(27)18-8-6-15(12-20(18)28)23(3,4)5/h6-9,12-13,28H,1,10-11H2,2-5H3,(H,24,29)
InChIKeyGIWXBEPGMAGRNS-UHFFFAOYSA-N
XLogP3.87
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCCC(=O)Nc1ccc2c(c1)n1n(-c3ccc(C(C)(C)C)cc3O)n21.
What is the InChIKey of [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?
The InChIKey is GIWXBEPGMAGRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(2)22(30)31-11-10-21(29)24-16-7-9-17-19(13-16)27-25(17)26(27)18-8-6-15(12-20(18)28)23(3,4)5/h6-9,12-13,28H,1,10-11H2,2-5H3,(H,24,29).
What are the key properties of [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?
[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 has a molecular weight of 422.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58969652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).