4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H36F2N6O3 — CID 171614086

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171614086) has the molecular formula C36H36F2N6O3 and a molecular weight of 638.72 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171614086
• Molecular Formula: C36H36F2N6O3
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.28
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CC[C@@H](COC)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C36H36F2N6O3/c1-4-26-29(37)8-5-21-11-25(45)12-27(30(21)26)32-31(38)33-28(14-39-32)34(43-16-22-6-7-23(17-43)40-22)42-35(41-33)47-19-36-10-9-24(18-46-3)44(36)15-20(2)13-36/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3/t22-,23+,24-,36-/m0/s1
• InChIKey: CXVJUVIPSBWRSY-IZHOSSJUSA-N
• XLogP: 4.94
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171614086) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CC[C@@H](COC)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is CXVJUVIPSBWRSY-IZHOSSJUSA-N. The full InChI is InChI=1S/C36H36F2N6O3/c1-4-26-29(37)8-5-21-11-25(45)12-27(30(21)26)32-31(38)33-28(14-39-32)34(43-16-22-6-7-23(17-43)40-22)42-35(41-33)47-19-36-10-9-24(18-46-3)44(36)15-20(2)13-36/h1,5,8,11-12,14,22-24,40,45H,2,6-7,9-10,13,15-19H2,3H3/t22-,23+,24-,36-/m0/s1.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 638.72 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171614086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).