1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C40H49F2N5O5 — CID 176663234

About 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 176663234) has the molecular formula C40H49F2N5O5 and a molecular weight of 717.86 g/mol. Its IUPAC name is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 176663234
• Molecular Formula: C40H49F2N5O5
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.37
• IUPAC Name: 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(O)C5)nc(OCC56CCCC5N(CC5CCOCC5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H49F2N5O5/c1-3-28-30(41)10-9-25-19-27(49)20-29(32(25)28)35-34(42)36-33(38(43-35)50-2)37(47-15-5-7-26(48)22-47)45-39(44-36)52-23-40-13-4-8-31(40)46(16-6-14-40)21-24-11-17-51-18-12-24/h9-10,19-20,24,26,31,48-49H,3-8,11-18,21-23H2,1-2H3
• InChIKey: LXYBLWOTQQHGIN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 113.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 176663234) is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is CCc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(O)C5)nc(OCC56CCCC5N(CC5CCOCC5)CCC6)nc4c3F)c12.

What is the InChIKey of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is LXYBLWOTQQHGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2N5O5/c1-3-28-30(41)10-9-25-19-27(49)20-29(32(25)28)35-34(42)36-33(38(43-35)50-2)37(47-15-5-7-26(48)22-47)45-39(44-36)52-23-40-13-4-8-31(40)46(16-6-14-40)21-24-11-17-51-18-12-24/h9-10,19-20,24,26,31,48-49H,3-8,11-18,21-23H2,1-2H3.

What are the key properties of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 717.86 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-(oxan-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 176663234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).