2-[4-[(8S)-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

C31H29N7O6 — CID 122457022

About 2-[4-[(8S)-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

2-[4-[(8S)-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 122457022) has the molecular formula C31H29N7O6 and a molecular weight of 595.62 g/mol. Its IUPAC name is 2-[4-[(8S)-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: 2-[4-[(8S)-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: 122457022
• Molecular Formula: C31H29N7O6
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-[4-[(8S)-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(NO)c1cnc(N2CCC(N3CC(=O)N4C(c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@H]4C3=O)CC2)nc1
• InChI: InChI=1S/C31H29N7O6/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/h1-6,11,13-14,19,23,28,34,42H,7-10,12,15-16H2,(H,35,40)/t23-,28?/m0/s1
• InChIKey: OLAMQCFUIKCJKY-UHFKCPIBSA-N
• XLogP: 2.16
• TPSA: 153.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S)-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 2-[4-[(8S)-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 122457022) is 2-[4-[(8S)-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 2-[4-[(8S)-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 2-[4-[(8S)-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(NO)c1cnc(N2CCC(N3CC(=O)N4C(c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@H]4C3=O)CC2)nc1.

What is the InChIKey of 2-[4-[(8S)-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 OLAMQCFUIKCJKY-UHFKCPIBSA-N. The full InChI is InChI=1S/C31H29N7O6/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/h1-6,11,13-14,19,23,28,34,42H,7-10,12,15-16H2,(H,35,40)/t23-,28?/m0/s1.

What are the key properties of 2-[4-[(8S)-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?

2-[4-[(8S)-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 595.62 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8S)-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 122457022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).