ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C48H64F2N6O5 — CID 176662697

About ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 176662697) has the molecular formula C48H64F2N6O5 and a molecular weight of 843.07 g/mol. Its IUPAC name is ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 176662697
• Molecular Formula: C48H64F2N6O5
• Molecular Weight: 843.07 g/mol
• Exact Mass: 842.49
• IUPAC Name: ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(O)C5)nc(OCC56CCCC(CN5C)N(C5CCC7(CC5)COC7)CCC6)nc4c3F)c12.CC.CC
• InChI: InChI=1S/C44H52F2N6O5.2C2H6/c1-4-32-34(45)11-10-27-20-31(54)21-33(35(27)32)38-37(46)39-36(41(47-38)55-3)40(51-18-6-9-30(53)23-51)49-42(48-39)57-26-44-14-5-8-29(22-50(44)2)52(19-7-15-44)28-12-16-43(17-13-28)24-56-25-43;2*1-2/h1,10-11,20-21,28-30,53-54H,5-9,12-19,22-26H2,2-3H3;2*1-2H3
• InChIKey: RYZZRXPBPAFCRG-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.07
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 176662697) is ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCCC(O)C5)nc(OCC56CCCC(CN5C)N(C5CCC7(CC5)COC7)CCC6)nc4c3F)c12.CC.CC.

What is the InChIKey of ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is RYZZRXPBPAFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N6O5.2C2H6/c1-4-32-34(45)11-10-27-20-31(54)21-33(35(27)32)38-37(46)39-36(41(47-38)55-3)40(51-18-6-9-30(53)23-51)49-42(48-39)57-26-44-14-5-8-29(22-50(44)2)52(19-7-15-44)28-12-16-43(17-13-28)24-56-25-43;2*1-2/h1,10-11,20-21,28-30,53-54H,5-9,12-19,22-26H2,2-3H3;2*1-2H3.

What are the key properties of ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 843.07 g/mol, XLogP of 8.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[11-methyl-2-(2-oxaspiro[3.5]nonan-7-yl)-2,11-diazabicyclo[4.3.2]undecan-6-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 176662697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).