1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C36H38F3N5O4 — CID 176662681

About 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176662681) has the molecular formula C36H38F3N5O4 and a molecular weight of 661.73 g/mol. Its IUPAC name is 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176662681
• Molecular Formula: C36H38F3N5O4
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.29
• IUPAC Name: 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(C)(O)C5)nc(OCC56CCCC5N(C)CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H38F3N5O4/c1-5-23-25(38)10-9-20-14-22(45)15-24(27(20)23)30-29(39)31-28(33(40-30)47-4)32(44-13-7-11-35(2,46)18-44)42-34(41-31)48-19-36-12-6-8-26(36)43(3)17-21(37)16-36/h1,9-10,14-15,21,26,45-46H,6-8,11-13,16-19H2,2-4H3
• InChIKey: FNQYBKMETHNPQX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176662681) is 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(C)(O)C5)nc(OCC56CCCC5N(C)CC(F)C6)nc4c3F)c12.

What is the InChIKey of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is FNQYBKMETHNPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O4/c1-5-23-25(38)10-9-20-14-22(45)15-24(27(20)23)30-29(39)31-28(33(40-30)47-4)32(44-13-7-11-35(2,46)18-44)42-34(41-31)48-19-36-12-6-8-26(36)43(3)17-21(37)16-36/h1,9-10,14-15,21,26,45-46H,6-8,11-13,16-19H2,2-4H3.

What are the key properties of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 661.73 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(3-fluoro-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176662681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).