(7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen

C50H63FN8O2 — CID 170728108

About (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen

(7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen (PubChem CID 170728108) has the molecular formula C50H63FN8O2 and a molecular weight of 827.11 g/mol. Its IUPAC name is (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen.

Molecular Properties

• Compound Name: (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen
• PubChem CID: 170728108
• Molecular Formula: C50H63FN8O2
• Molecular Weight: 827.11 g/mol
• Exact Mass: 826.51
• IUPAC Name: (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen
• SMILES: C=C1CCC(N2Cc3c(ccc4c3CC[C@H]3CN(CC5CCC6(CC5)CC(c5ccc([C@@H]7c8ccc9[nH]ncc9c8C[C@@H](C)N7CCCCF)nc5)C6)CCN43)C2=O)C(=O)N1.[H][H]
• InChI: InChI=1S/C50H61FN8O2.H2/c1-31-5-13-46(48(60)54-31)59-30-42-37-8-7-36-29-56(21-22-58(36)45(37)14-10-39(42)49(59)61)28-33-15-17-50(18-16-33)24-35(25-50)34-6-11-44(52-26-34)47-38-9-12-43-41(27-53-55-43)40(38)23-32(2)57(47)20-4-3-19-51;/h6,9-12,14,26-27,32-33,35-36,46-47H,1,3-5,7-8,13,15-25,28-30H2,2H3,(H,53,55)(H,54,60);1H/t32-,33?,35?,36+,46?,47+,50?;/m1./s1
• InChIKey: BNWQNBFGECARDE-FEZVBMQYSA-N
• XLogP: 8.23
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.11
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen (CID 170728108) is (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen.

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

The canonical SMILES for (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen is C=C1CCC(N2Cc3c(ccc4c3CC[C@H]3CN(CC5CCC6(CC5)CC(c5ccc([C@@H]7c8ccc9[nH]ncc9c8C[C@@H](C)N7CCCCF)nc5)C6)CCN43)C2=O)C(=O)N1.[H][H].

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

The InChIKey is BNWQNBFGECARDE-FEZVBMQYSA-N. The full InChI is InChI=1S/C50H61FN8O2.H2/c1-31-5-13-46(48(60)54-31)59-30-42-37-8-7-36-29-56(21-22-58(36)45(37)14-10-39(42)49(59)61)28-33-15-17-50(18-16-33)24-35(25-50)34-6-11-44(52-26-34)47-38-9-12-43-41(27-53-55-43)40(38)23-32(2)57(47)20-4-3-19-51;/h6,9-12,14,26-27,32-33,35-36,46-47H,1,3-5,7-8,13,15-25,28-30H2,2H3,(H,53,55)(H,54,60);1H/t32-,33?,35?,36+,46?,47+,50?;/m1./s1.

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

(7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen has a molecular weight of 827.11 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-5-[[2-[6-[(6S,8R)-7-(4-fluorobutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]spiro[3.5]nonan-7-yl]methyl]-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one;molecular hydrogen is sourced from PubChem (CID 170728108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).