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

C33H33N7O6 — CID 171343571

IUPAC2-[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
SMILESO=C(Cc1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1)NO
InChIInChI=1S/C33H33N7O6/c41-28(37-44)11-20-14-34-33(35-15-20)38-9-7-19(8-10-38)16-39-17-29(42)40-25(32(39)43)13-23-22-3-1-2-4-24(22)36-30(23)31(40)21-5-6-26-27(12-21)46-18-45-26/h1-6,12,14-15,19,25,31,36,44H,7-11,13,16-18H2,(H,37,41)/t25-,31-/m1/s1
InChIKeyDRGMFZDBUGVXOG-OOWIMERYSA-N
MW623.67 g/mol
LogP2.34
Rot. Bonds6

About 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

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 (PubChem CID 171343571) has the molecular formula C33H33N7O6 and a molecular weight of 623.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171343571
Molecular FormulaC33H33N7O6
Molecular Weight623.67 g/mol
Exact Mass623.25
IUPAC Name2-[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
SMILESO=C(Cc1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1)NO
InChIInChI=1S/C33H33N7O6/c41-28(37-44)11-20-14-34-33(35-15-20)38-9-7-19(8-10-38)16-39-17-29(42)40-25(32(39)43)13-23-22-3-1-2-4-24(22)36-30(23)31(40)21-5-6-26-27(12-21)46-18-45-26/h1-6,12,14-15,19,25,31,36,44H,7-11,13,16-18H2,(H,37,41)/t25-,31-/m1/s1
InChIKeyDRGMFZDBUGVXOG-OOWIMERYSA-N
XLogP2.34
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.67
LogP ≤ 52.34
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-[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 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-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049430
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11123617
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
1-Benzo[1,3]dioxol-5-yl-2-(5-p-tolyl-pyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12993019
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24956185
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-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 56955085
(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-[(3R)-1-(2-pyridin-2-ylethyl)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 44280847
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-pyrazin-2-ylethyl)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 44280911

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1)NO.
What is the InChIKey of 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?
The InChIKey is DRGMFZDBUGVXOG-OOWIMERYSA-N. The full InChI is InChI=1S/C33H33N7O6/c41-28(37-44)11-20-14-34-33(35-15-20)38-9-7-19(8-10-38)16-39-17-29(42)40-25(32(39)43)13-23-22-3-1-2-4-24(22)36-30(23)31(40)21-5-6-26-27(12-21)46-18-45-26/h1-6,12,14-15,19,25,31,36,44H,7-11,13,16-18H2,(H,37,41)/t25-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 623.67 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171343571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).