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

C36H39F2N5O5 — CID 174241380

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

1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 174241380) has the molecular formula C36H39F2N5O5 and a molecular weight of 659.73 g/mol. Its IUPAC name is 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 174241380
• Molecular Formula: C36H39F2N5O5
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.29
• IUPAC Name: 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-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(OC[C@]56CCC[C@H]5[N+](C)([O-])CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H39F2N5O5/c1-5-23-25(37)11-10-21-17-22(44)18-24(27(21)23)30-29(38)31-28(33(39-30)47-4)32(42-15-7-12-35(2,45)19-42)41-34(40-31)48-20-36-13-6-9-26(36)43(3,46)16-8-14-36/h1,10-11,17-18,26,44-45H,6-9,12-16,19-20H2,2-4H3/t26-,35?,36-,43?/m1/s1
• InChIKey: NSPYWYDYTSMISU-PYLLPSCTSA-N
• XLogP: 5.83
• TPSA: 123.89 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	659.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 174241380) is 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

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

The canonical SMILES for 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-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(OC[C@]56CCC[C@H]5[N+](C)([O-])CCC6)nc4c3F)c12.

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

The InChIKey is NSPYWYDYTSMISU-PYLLPSCTSA-N. The full InChI is InChI=1S/C36H39F2N5O5/c1-5-23-25(37)11-10-21-17-22(44)18-24(27(21)23)30-29(38)31-28(33(39-30)47-4)32(42-15-7-12-35(2,45)19-42)41-34(40-31)48-20-36-13-6-9-26(36)43(3,46)16-8-14-36/h1,10-11,17-18,26,44-45H,6-9,12-16,19-20H2,2-4H3/t26-,35?,36-,43?/m1/s1.

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

1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 659.73 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(4aS,7aR)-1-methyl-1-oxido-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-1-ium-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 174241380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).