(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide

C28H28N4O4S — CID 151364732

IUPAC(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C28H28N4O4S/c1-16-12-20(26-29-27(34)24-21-10-11-32(3)14-22(21)37-28(24)30-26)13-17(2)25(16)36-15-19-6-4-18(5-7-19)8-9-23(33)31-35/h4-9,12-13,35H,10-11,14-15H2,1-3H3,(H,31,33)(H,29,30,34)/b9-8+
InChIKeyOPEOCMPTNVFPFM-CMDGGOBGSA-N
MW516.62 g/mol
LogP4.35
Rot. Bonds6

About (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 151364732) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID151364732
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C28H28N4O4S/c1-16-12-20(26-29-27(34)24-21-10-11-32(3)14-22(21)37-28(24)30-26)13-17(2)25(16)36-15-19-6-4-18(5-7-19)8-9-23(33)31-35/h4-9,12-13,35H,10-11,14-15H2,1-3H3,(H,31,33)(H,29,30,34)/b9-8+
InChIKeyOPEOCMPTNVFPFM-CMDGGOBGSA-N
XLogP4.35
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 151364732) is (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide is Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is OPEOCMPTNVFPFM-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-16-12-20(26-29-27(34)24-21-10-11-32(3)14-22(21)37-28(24)30-26)13-17(2)25(16)36-15-19-6-4-18(5-7-19)8-9-23(33)31-35/h4-9,12-13,35H,10-11,14-15H2,1-3H3,(H,31,33)(H,29,30,34)/b9-8+.
What are the key properties of (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 516.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2,6-dimethyl-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)phenoxy]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 151364732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).