(2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione

C100H87N13O18 — CID 160556304

About (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione

(2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione (PubChem CID 160556304) has the molecular formula C100H87N13O18 and a molecular weight of 1758.87 g/mol. Its IUPAC name is (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione.

Molecular Properties

• Compound Name: (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione
• PubChem CID: 160556304
• Molecular Formula: C100H87N13O18
• Molecular Weight: 1758.87 g/mol
• Exact Mass: 1757.63
• IUPAC Name: (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione
• SMILES: CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4c(ccc5ccccc54)c3C[C@@H]2C1=O.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4cc(CN)ccc4c3C[C@@H]2C1=O.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4cc(O)ccc4c3C[C@@H]2C1=O.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4cc(OCc5ccccc5)ccc4c3C[C@@H]2C1=O
• InChI: InChI=1S/C29H25N3O5.C26H21N3O4.C23H22N4O4.C22H19N3O5/c1-31-14-26(33)32-23(29(31)34)13-21-20-9-8-19(35-15-17-5-3-2-4-6-17)12-22(20)30-27(21)28(32)18-7-10-24-25(11-18)37-16-36-24;1-28-12-22(30)29-19(26(28)31)11-18-17-8-6-14-4-2-3-5-16(14)23(17)27-24(18)25(29)15-7-9-20-21(10-15)33-13-32-20;1-26-10-20(28)27-17(23(26)29)8-15-14-4-2-12(9-24)6-16(14)25-21(15)22(27)13-3-5-18-19(7-13)31-11-30-18;1-24-9-19(27)25-16(22(24)28)8-14-13-4-3-12(26)7-15(13)23-20(14)21(25)11-2-5-17-18(6-11)30-10-29-17/h2-12,23,28,30H,13-16H2,1H3;2-10,19,25,27H,11-13H2,1H3;2-7,17,22,25H,8-11,24H2,1H3;2-7,16,21,23,26H,8-10H2,1H3/t23-,28-;19-,25-;17-,22-;16-,21-/m1111/s1
• InChIKey: QYSOEAMUJWAMQI-KFVXKGBYSA-N
• XLogP: 10.74
• TPSA: 354.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.87
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione?

The IUPAC name of (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione (CID 160556304) is (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione.

What is the SMILES notation for (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione?

The canonical SMILES for (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione is CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4c(ccc5ccccc54)c3C[C@@H]2C1=O.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4cc(CN)ccc4c3C[C@@H]2C1=O.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4cc(O)ccc4c3C[C@@H]2C1=O.CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4cc(OCc5ccccc5)ccc4c3C[C@@H]2C1=O.

What is the InChIKey of (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione?

The InChIKey is QYSOEAMUJWAMQI-KFVXKGBYSA-N. The full InChI is InChI=1S/C29H25N3O5.C26H21N3O4.C23H22N4O4.C22H19N3O5/c1-31-14-26(33)32-23(29(31)34)13-21-20-9-8-19(35-15-17-5-3-2-4-6-17)12-22(20)30-27(21)28(32)18-7-10-24-25(11-18)37-16-36-24;1-28-12-22(30)29-19(26(28)31)11-18-17-8-6-14-4-2-3-5-16(14)23(17)27-24(18)25(29)15-7-9-20-21(10-15)33-13-32-20;1-26-10-20(28)27-17(23(26)29)8-15-14-4-2-12(9-24)6-16(14)25-21(15)22(27)13-3-5-18-19(7-13)31-11-30-18;1-24-9-19(27)25-16(22(24)28)8-14-13-4-3-12(26)7-15(13)23-20(14)21(25)11-2-5-17-18(6-11)30-10-29-17/h2-12,23,28,30H,13-16H2,1H3;2-10,19,25,27H,11-13H2,1H3;2-7,17,22,25H,8-11,24H2,1H3;2-7,16,21,23,26H,8-10H2,1H3/t23-,28-;19-,25-;17-,22-;16-,21-/m1111/s1.

What are the key properties of (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione?

(2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione has a molecular weight of 1758.87 g/mol, XLogP of 10.74, 8 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-14-(aminomethyl)-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;(2R,8R)-2-(1,3-benzodioxol-5-yl)-14-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;(4R,10R)-10-(1,3-benzodioxol-5-yl)-6-methyl-6,9,12-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),14,16,18,20-hexaene-5,8-dione is sourced from PubChem (CID 160556304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).