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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide

C68H66N12O12 — CID 158165516

IUPAC2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)cc1)NO.O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1
InChIInChI=1S/C36H35N5O6.C32H31N7O6/c42-32(38-45)12-9-22-5-7-23(8-6-22)19-39-15-13-25(14-16-39)40-20-33(43)41-29(36(40)44)18-27-26-3-1-2-4-28(26)37-34(27)35(41)24-10-11-30-31(17-24)47-21-46-30;40-27-16-38(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/h1-12,17,25,29,35,37,45H,13-16,18-21H2,(H,38,42);1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41)/b12-9+;/t29-,35-;24-,29-/m11/s1
InChIKeyFWUGFUQXQGQACK-SGOIUFFSSA-N
MW1243.35 g/mol
LogP6.17
Rot. Bonds11

About 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide

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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 158165516) has the molecular formula C68H66N12O12 and a molecular weight of 1243.35 g/mol. Its IUPAC name is 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID158165516
Molecular FormulaC68H66N12O12
Molecular Weight1243.35 g/mol
Exact Mass1242.49
IUPAC Name2-[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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)cc1)NO.O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1
InChIInChI=1S/C36H35N5O6.C32H31N7O6/c42-32(38-45)12-9-22-5-7-23(8-6-22)19-39-15-13-25(14-16-39)40-20-33(43)41-29(36(40)44)18-27-26-3-1-2-4-28(26)37-34(27)35(41)24-10-11-30-31(17-24)47-21-46-30;40-27-16-38(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/h1-12,17,25,29,35,37,45H,13-16,18-21H2,(H,38,42);1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41)/b12-9+;/t29-,35-;24-,29-/m11/s1
InChIKeyFWUGFUQXQGQACK-SGOIUFFSSA-N
XLogP6.17
TPSA280.66 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.35
LogP ≤ 56.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

Analyze 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Related Compounds

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280723
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-1,2,3,9-tetrahydro-beta-carbolin-4-one
CID 10279632
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,9-tetrahydro-beta-carbolin-4-one
CID 11755313
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1H-imidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280722
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-pyrimidin-5-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44438861
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,15,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione
CID 53236785
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10163036
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24956906
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 101336504
2-[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]methyl]piperidin-1-yl]pyrimidin-5-yl]-N-hydroxyacetamide
CID 171343571
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

Frequently Asked Questions

What is the IUPAC name of 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 158165516) is 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CN2CCC(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)cc1)NO.O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1.
What is the InChIKey of 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is FWUGFUQXQGQACK-SGOIUFFSSA-N. The full InChI is InChI=1S/C36H35N5O6.C32H31N7O6/c42-32(38-45)12-9-22-5-7-23(8-6-22)19-39-15-13-25(14-16-39)40-20-33(43)41-29(36(40)44)18-27-26-3-1-2-4-28(26)37-34(27)35(41)24-10-11-30-31(17-24)47-21-46-30;40-27-16-38(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/h1-12,17,25,29,35,37,45H,13-16,18-21H2,(H,38,42);1-6,11,13-14,18,24,29,35,43H,7-10,12,15-17H2,(H,36,41)/b12-9+;/t29-,35-;24-,29-/m11/s1.
What are the key properties of 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 1243.35 g/mol, XLogP of 6.17, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide;(E)-3-[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]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 158165516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).