(E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide

C30H24N4O6 — CID 171347069

About (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 171347069) has the molecular formula C30H24N4O6 and a molecular weight of 536.54 g/mol. Its IUPAC name is (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 171347069
• Molecular Formula: C30H24N4O6
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.17
• IUPAC Name: (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: O=C(/C=C/c1ccc(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)cc1)NO
• InChI: InChI=1S/C30H24N4O6/c35-26(32-38)12-7-17-5-9-19(10-6-17)33-15-27(36)34-23(30(33)37)14-21-20-3-1-2-4-22(20)31-28(21)29(34)18-8-11-24-25(13-18)40-16-39-24/h1-13,23,29,31,38H,14-16H2,(H,32,35)/b12-7+
• InChIKey: DOKZSZOGYUKABQ-KPKJPENVSA-N
• XLogP: 3.30
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide (CID 171347069) is (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)cc1)NO.

What is the InChIKey of (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is DOKZSZOGYUKABQ-KPKJPENVSA-N. The full InChI is InChI=1S/C30H24N4O6/c35-26(32-38)12-7-17-5-9-19(10-6-17)33-15-27(36)34-23(30(33)37)14-21-20-3-1-2-4-22(20)31-28(21)29(34)18-8-11-24-25(13-18)40-16-39-24/h1-13,23,29,31,38H,14-16H2,(H,32,35)/b12-7+.

What are the key properties of (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 536.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 171347069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).