(5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C40H51FN8O5 — CID 176662984

About (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 176662984) has the molecular formula C40H51FN8O5 and a molecular weight of 742.90 g/mol. Its IUPAC name is (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• PubChem CID: 176662984
• Molecular Formula: C40H51FN8O5
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.40
• IUPAC Name: (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• SMILES: COc1nc(-c2c(C)c(C)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3C[C@@H](C)O[C@@H](C)C3)CCC4)nc(N3CCC[C@]4(CNC(=O)O4)C3)c12
• InChI: InChI=1S/C40H51FN8O5/c1-22-15-28-27(18-43-47-28)30(25(22)4)33-32(41)34-31(36(44-33)51-5)35(48-13-8-12-40(20-48)19-42-38(50)54-40)46-37(45-34)52-21-39-10-6-9-29(39)49(14-7-11-39)26-16-23(2)53-24(3)17-26/h15,18,23-24,26,29H,6-14,16-17,19-21H2,1-5H3,(H,42,50)(H,43,47)/t23-,24+,26?,29?,39?,40-/m0/s1
• InChIKey: NXURQAQUVXURML-JTUNDKFESA-N
• XLogP: 6.38
• TPSA: 139.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The IUPAC name of (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 176662984) is (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The canonical SMILES for (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is COc1nc(-c2c(C)c(C)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3C[C@@H](C)O[C@@H](C)C3)CCC4)nc(N3CCC[C@]4(CNC(=O)O4)C3)c12.

What is the InChIKey of (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The InChIKey is NXURQAQUVXURML-JTUNDKFESA-N. The full InChI is InChI=1S/C40H51FN8O5/c1-22-15-28-27(18-43-47-28)30(25(22)4)33-32(41)34-31(36(44-33)51-5)35(48-13-8-12-40(20-48)19-42-38(50)54-40)46-37(45-34)52-21-39-10-6-9-29(39)49(14-7-11-39)26-16-23(2)53-24(3)17-26/h15,18,23-24,26,29H,6-14,16-17,19-21H2,1-5H3,(H,42,50)(H,43,47)/t23-,24+,26?,29?,39?,40-/m0/s1.

What are the key properties of (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

(5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 742.90 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 176662984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).