[5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate

C25H25N3O3 — CID 58461706

IUPAC[5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
SMILES[2H]c1cc(COC(=O)C(=C)C)c(O)c(-n2nc3ccc(C4CC5CC4C=C5C)cc3n2)c1
InChIInChI=1S/C25H25N3O3/c1-14(2)25(30)31-13-17-5-4-6-23(24(17)29)28-26-21-8-7-16(12-22(21)27-28)20-11-18-10-19(20)9-15(18)3/h4-9,12,18-20,29H,1,10-11,13H2,2-3H3/i4D
InChIKeyBHCOQRNYWXTJKJ-QYKNYGDISA-N
MW416.50 g/mol
LogP4.82
Rot. Bonds5

About [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate

[5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 58461706) has the molecular formula C25H25N3O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID58461706
Molecular FormulaC25H25N3O3
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name[5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
SMILES[2H]c1cc(COC(=O)C(=C)C)c(O)c(-n2nc3ccc(C4CC5CC4C=C5C)cc3n2)c1
InChIInChI=1S/C25H25N3O3/c1-14(2)25(30)31-13-17-5-4-6-23(24(17)29)28-26-21-8-7-16(12-22(21)27-28)20-11-18-10-19(20)9-15(18)3/h4-9,12,18-20,29H,1,10-11,13H2,2-3H3/i4D
InChIKeyBHCOQRNYWXTJKJ-QYKNYGDISA-N
XLogP4.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate (CID 58461706) is [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate is [2H]c1cc(COC(=O)C(=C)C)c(O)c(-n2nc3ccc(C4CC5CC4C=C5C)cc3n2)c1.
What is the InChIKey of [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is BHCOQRNYWXTJKJ-QYKNYGDISA-N. The full InChI is InChI=1S/C25H25N3O3/c1-14(2)25(30)31-13-17-5-4-6-23(24(17)29)28-26-21-8-7-16(12-22(21)27-28)20-11-18-10-19(20)9-15(18)3/h4-9,12,18-20,29H,1,10-11,13H2,2-3H3/i4D.
What are the key properties of [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate?
[5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 416.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-deuterio-2-hydroxy-3-[5-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).