2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C32H31N7O6 — CID 171356922

IUPAC2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1
InChIInChI=1S/C32H31N7O6/c40-27-16-38(15-18-7-9-37(10-8-18)32-33-13-20(14-34-32)30(41)36-43)31(42)24-12-22-21-3-1-2-4-23(21)35-28(22)29(39(24)27)19-5-6-25-26(11-19)45-17-44-25/h1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41)
InChIKeyCRSBSMPJTDXFRZ-UHFFFAOYSA-N
MW609.64 g/mol
LogP2.41
Rot. Bonds5

About 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 171356922) has the molecular formula C32H31N7O6 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID171356922
Molecular FormulaC32H31N7O6
Molecular Weight609.64 g/mol
Exact Mass609.23
IUPAC Name2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1
InChIInChI=1S/C32H31N7O6/c40-27-16-38(15-18-7-9-37(10-8-18)32-33-13-20(14-34-32)30(41)36-43)31(42)24-12-22-21-3-1-2-4-23(21)35-28(22)29(39(24)27)19-5-6-25-26(11-19)45-17-44-25/h1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41)
InChIKeyCRSBSMPJTDXFRZ-UHFFFAOYSA-N
XLogP2.41
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.64
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 171356922) is 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1.
What is the InChIKey of 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is CRSBSMPJTDXFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O6/c40-27-16-38(15-18-7-9-37(10-8-18)32-33-13-20(14-34-32)30(41)36-43)31(42)24-12-22-21-3-1-2-4-23(21)35-28(22)29(39(24)27)19-5-6-25-26(11-19)45-17-44-25/h1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41).
What are the key properties of 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 609.64 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 171356922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).