(7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

C50H62N8O4 — CID 170728289

About (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

(7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (PubChem CID 170728289) has the molecular formula C50H62N8O4 and a molecular weight of 839.10 g/mol. Its IUPAC name is (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

Molecular Properties

• Compound Name: (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• PubChem CID: 170728289
• Molecular Formula: C50H62N8O4
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.49
• IUPAC Name: (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• SMILES: C=C1CCC(N2Cc3c(ccc4c3OC[C@H]3CN(CC5CCC6(CC5)CN(c5ccc([C@@H]7c8ccc9[nH]ncc9c8C[C@@H](C)N7CC(C)C)c(OC)c5)C6)CCN43)C2=O)C(=O)N1
• InChI: InChI=1S/C50H62N8O4/c1-30(2)23-57-32(4)20-39-36(9-11-42-40(39)22-51-53-42)46(57)38-8-7-34(21-45(38)61-5)55-28-50(29-55)16-14-33(15-17-50)24-54-18-19-56-35(25-54)27-62-47-41-26-58(44-12-6-31(3)52-48(44)59)49(60)37(41)10-13-43(47)56/h7-11,13,21-22,30,32-33,35,44,46H,3,6,12,14-20,23-29H2,1-2,4-5H3,(H,51,53)(H,52,59)/t32-,35-,44?,46+/m1/s1
• InChIKey: BFDIBHASJSOMRU-MTTUVPEOSA-N
• XLogP: 6.89
• TPSA: 109.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The IUPAC name of (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (CID 170728289) is (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

What is the SMILES notation for (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The canonical SMILES for (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is C=C1CCC(N2Cc3c(ccc4c3OC[C@H]3CN(CC5CCC6(CC5)CN(c5ccc([C@@H]7c8ccc9[nH]ncc9c8C[C@@H](C)N7CC(C)C)c(OC)c5)C6)CCN43)C2=O)C(=O)N1.

What is the InChIKey of (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The InChIKey is BFDIBHASJSOMRU-MTTUVPEOSA-N. The full InChI is InChI=1S/C50H62N8O4/c1-30(2)23-57-32(4)20-39-36(9-11-42-40(39)22-51-53-42)46(57)38-8-7-34(21-45(38)61-5)55-28-50(29-55)16-14-33(15-17-50)24-54-18-19-56-35(25-54)27-62-47-41-26-58(44-12-6-31(3)52-48(44)59)49(60)37(41)10-13-43(47)56/h7-11,13,21-22,30,32-33,35,44,46H,3,6,12,14-20,23-29H2,1-2,4-5H3,(H,51,53)(H,52,59)/t32-,35-,44?,46+/m1/s1.

What are the key properties of (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

(7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one has a molecular weight of 839.10 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-[[2-[3-methoxy-4-[(6S,8R)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-2-azaspiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is sourced from PubChem (CID 170728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).