[3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate

C26H32N4O4 — CID 58969651

IUPAC[3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)Nc1ccc2c(c1)n1n(-c3ccc(C(C)(C)CC(C)(C)C)cc3O)n21
InChIInChI=1S/C26H32N4O4/c1-7-24(33)34-13-12-23(32)27-18-9-11-19-21(15-18)30-28(19)29(30)20-10-8-17(14-22(20)31)26(5,6)16-25(2,3)4/h7-11,14-15,31H,1,12-13,16H2,2-6H3,(H,27,32)
InChIKeyWEEJFSPOKRVOTO-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.90
Rot. Bonds8

About [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate

[3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate (PubChem CID 58969651) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate
PubChem CID58969651
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name[3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)Nc1ccc2c(c1)n1n(-c3ccc(C(C)(C)CC(C)(C)C)cc3O)n21
InChIInChI=1S/C26H32N4O4/c1-7-24(33)34-13-12-23(32)27-18-9-11-19-21(15-18)30-28(19)29(30)20-10-8-17(14-22(20)31)26(5,6)16-25(2,3)4/h7-11,14-15,31H,1,12-13,16H2,2-6H3,(H,27,32)
InChIKeyWEEJFSPOKRVOTO-UHFFFAOYSA-N
XLogP4.90
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate?
The IUPAC name of [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate (CID 58969651) is [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate is C=CC(=O)OCCC(=O)Nc1ccc2c(c1)n1n(-c3ccc(C(C)(C)CC(C)(C)C)cc3O)n21.
What is the InChIKey of [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate?
The InChIKey is WEEJFSPOKRVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-7-24(33)34-13-12-23(32)27-18-9-11-19-21(15-18)30-28(19)29(30)20-10-8-17(14-22(20)31)26(5,6)16-25(2,3)4/h7-11,14-15,31H,1,12-13,16H2,2-6H3,(H,27,32).
What are the key properties of [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate?
[3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate has a molecular weight of 464.57 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-[2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]amino]-3-oxopropyl] prop-2-enoate is sourced from PubChem (CID 58969651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).