9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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

C39H48ClFN8O5 — CID 176663046

About 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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

9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 176663046) has the molecular formula C39H48ClFN8O5 and a molecular weight of 763.31 g/mol. Its IUPAC name is 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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: 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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: 176663046
• Molecular Formula: C39H48ClFN8O5
• Molecular Weight: 763.31 g/mol
• Exact Mass: 762.34
• IUPAC Name: 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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(Cl)c(C)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC(C)OC(C)C3)CCC4)nc(N3CCCC4(CNC(=O)O4)C3)c12
• InChI: InChI=1S/C39H48ClFN8O5/c1-21-14-26-25(17-43-47-26)28(30(21)40)32-31(41)33-29(35(44-32)51-4)34(48-12-7-11-39(19-48)18-42-37(50)54-39)46-36(45-33)52-20-38-9-5-8-27(38)49(13-6-10-38)24-15-22(2)53-23(3)16-24/h14,17,22-24,27H,5-13,15-16,18-20H2,1-4H3,(H,42,50)(H,43,47)
• InChIKey: VSMVWSJBMUQOCF-UHFFFAOYSA-N
• XLogP: 6.73
• 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	763.31
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 176663046) is 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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(Cl)c(C)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC(C)OC(C)C3)CCC4)nc(N3CCCC4(CNC(=O)O4)C3)c12.

What is the InChIKey of 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 VSMVWSJBMUQOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClFN8O5/c1-21-14-26-25(17-43-47-26)28(30(21)40)32-31(41)33-29(35(44-32)51-4)34(48-12-7-11-39(19-48)18-42-37(50)54-39)46-36(45-33)52-20-38-9-5-8-27(38)49(13-6-10-38)24-15-22(2)53-23(3)16-24/h14,17,22-24,27H,5-13,15-16,18-20H2,1-4H3,(H,42,50)(H,43,47).

What are the key properties of 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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?

9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 763.31 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[1-(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 176663046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).