(E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C91H86N16O18 — CID 158665298

About (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

(E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 158665298) has the molecular formula C91H86N16O18 and a molecular weight of 1691.78 g/mol. Its IUPAC name is (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 158665298
• Molecular Formula: C91H86N16O18
• Molecular Weight: 1691.78 g/mol
• Exact Mass: 1690.63
• IUPAC Name: (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• SMILES: O=C(/C=C/c1ccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1)NO.O=C(CCCN1CCC(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1)NO.O=C(NO)c1cnc(N2CCC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1
• InChI: InChI=1S/C31H29N7O6.C30H33N5O6.C30H24N4O6/c39-26-15-37(19-7-9-36(10-8-19)31-32-13-18(14-33-31)29(40)35-42)30(41)23-12-21-20-3-1-2-4-22(20)34-27(21)28(38(23)26)17-5-6-24-25(11-17)44-16-43-24;36-26(32-39)6-3-11-33-12-9-19(10-13-33)34-16-27(37)35-23(30(34)38)15-21-20-4-1-2-5-22(20)31-28(21)29(35)18-7-8-24-25(14-18)41-17-40-24;35-26(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/h1-6,11,13-14,19,23,28,34,42H,7-10,12,15-16H2,(H,35,40);1-2,4-5,7-8,14,19,23,29,31,39H,3,6,9-13,15-17H2,(H,32,36);1-13,23,29,31,38H,14-16H2,(H,32,35)/b;;12-7+/t23-,28-;2*23-,29-/m111/s1
• InChIKey: IDGSROLAKWTTNS-OEFZKORHSA-N
• XLogP: 7.80
• TPSA: 404.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.78
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 158665298) is (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(/C=C/c1ccc(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1)NO.O=C(CCCN1CCC(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1)NO.O=C(NO)c1cnc(N2CCC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1.

What is the InChIKey of (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is IDGSROLAKWTTNS-OEFZKORHSA-N. The full InChI is InChI=1S/C31H29N7O6.C30H33N5O6.C30H24N4O6/c39-26-15-37(19-7-9-36(10-8-19)31-32-13-18(14-33-31)29(40)35-42)30(41)23-12-21-20-3-1-2-4-22(20)34-27(21)28(38(23)26)17-5-6-24-25(11-17)44-16-43-24;36-26(32-39)6-3-11-33-12-9-19(10-13-33)34-16-27(37)35-23(30(34)38)15-21-20-4-1-2-5-22(20)31-28(21)29(35)18-7-8-24-25(14-18)41-17-40-24;35-26(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/h1-6,11,13-14,19,23,28,34,42H,7-10,12,15-16H2,(H,35,40);1-2,4-5,7-8,14,19,23,29,31,39H,3,6,9-13,15-17H2,(H,32,36);1-13,23,29,31,38H,14-16H2,(H,32,35)/b;;12-7+/t23-,28-;2*23-,29-/m111/s1.

What are the key properties of (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

(E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 1691.78 g/mol, XLogP of 7.80, 14 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2R,8R)-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;4-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxybutanamide;2-[4-[(2R,8R)-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]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 158665298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).