(7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

C47H56F2N10O2 — CID 170727978

About (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

(7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (PubChem CID 170727978) has the molecular formula C47H56F2N10O2 and a molecular weight of 831.03 g/mol. Its IUPAC name is (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

Molecular Properties

• Compound Name: (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• PubChem CID: 170727978
• Molecular Formula: C47H56F2N10O2
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.46
• IUPAC Name: (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• SMILES: C=C1CCC(N2Cc3c(ccc4c3N(C)C[C@@H]3CN(CC5CC6(CCN(c7ncc([C@@H]8c9[nH]c%10ccccc%10c9CC(C)N8CC(F)F)cn7)CC6)C5)CCN43)C2=O)C(=O)N1
• InChI: InChI=1S/C47H56F2N10O2/c1-28-8-10-39(44(60)52-28)59-26-36-34(45(59)61)9-11-38-43(36)54(3)24-32-25-55(16-17-57(32)38)23-30-19-47(20-30)12-14-56(15-13-47)46-50-21-31(22-51-46)42-41-35(18-29(2)58(42)27-40(48)49)33-6-4-5-7-37(33)53-41/h4-7,9,11,21-22,29-30,32,39-40,42,53H,1,8,10,12-20,23-27H2,2-3H3,(H,52,60)/t29?,32-,39?,42-/m1/s1
• InChIKey: GJDIWELUGHKUJR-LJKFZKFQSA-N
• XLogP: 5.94
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The IUPAC name of (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (CID 170727978) is (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

What is the SMILES notation for (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The canonical SMILES for (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is C=C1CCC(N2Cc3c(ccc4c3N(C)C[C@@H]3CN(CC5CC6(CCN(c7ncc([C@@H]8c9[nH]c%10ccccc%10c9CC(C)N8CC(F)F)cn7)CC6)C5)CCN43)C2=O)C(=O)N1.

What is the InChIKey of (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The InChIKey is GJDIWELUGHKUJR-LJKFZKFQSA-N. The full InChI is InChI=1S/C47H56F2N10O2/c1-28-8-10-39(44(60)52-28)59-26-36-34(45(59)61)9-11-38-43(36)54(3)24-32-25-55(16-17-57(32)38)23-30-19-47(20-30)12-14-56(15-13-47)46-50-21-31(22-51-46)42-41-35(18-29(2)58(42)27-40(48)49)33-6-4-5-7-37(33)53-41/h4-7,9,11,21-22,29-30,32,39-40,42,53H,1,8,10,12-20,23-27H2,2-3H3,(H,52,60)/t29?,32-,39?,42-/m1/s1.

What are the key properties of (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

(7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one has a molecular weight of 831.03 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-5-[[7-[5-[(1R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-methyl-13-(6-methylidene-2-oxopiperidin-3-yl)-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is sourced from PubChem (CID 170727978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).