(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C66H79N15O12S2 — CID 159554937

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 159554937) has the molecular formula C66H79N15O12S2 and a molecular weight of 1338.58 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 159554937
• Molecular Formula: C66H79N15O12S2
• Molecular Weight: 1338.58 g/mol
• Exact Mass: 1337.55
• IUPAC Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1ncc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
• InChI: InChI=1S/2C22H30N6O4S.C22H19N3O4/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;1-4-7-20-23-15-18-22(29)24-21(25-28(18)20)17-14-16(8-9-19(17)32-6-3)33(30,31)27-12-10-26(5-2)11-13-27;1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);8-9,14-15H,4-7,10-13H2,1-3H3,(H,24,25,29);2-8,16,21,23H,9-11H2,1H3/t;;16-,21-/m..1/s1
• InChIKey: MFWDJXQRZLWPTG-MBNFUYEXSA-N
• XLogP: 5.58
• TPSA: 301.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 159554937) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1ncc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O.

What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is MFWDJXQRZLWPTG-MBNFUYEXSA-N. The full InChI is InChI=1S/2C22H30N6O4S.C22H19N3O4/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;1-4-7-20-23-15-18-22(29)24-21(25-28(18)20)17-14-16(8-9-19(17)32-6-3)33(30,31)27-12-10-26(5-2)11-13-27;1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);8-9,14-15H,4-7,10-13H2,1-3H3,(H,24,25,29);2-8,16,21,23H,9-11H2,1H3/t;;16-,21-/m..1/s1.

What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 1338.58 g/mol, XLogP of 5.58, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 159554937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).