4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C36H37FN6O3 — CID 171590979

About 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 171590979) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 171590979
• Molecular Formula: C36H37FN6O3
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.29
• IUPAC Name: 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]56CCCN5[C@H]5CCOC[C@H]5C6)nc4c3F)c12
• InChI: InChI=1S/C36H37FN6O3/c1-2-21-5-3-6-22-13-26(44)14-27(30(21)22)32-31(37)33-28(16-38-32)34(42-17-24-7-8-25(18-42)39-24)41-35(40-33)46-20-36-10-4-11-43(36)29-9-12-45-19-23(29)15-36/h1,3,5-6,13-14,16,23-25,29,39,44H,4,7-12,15,17-20H2/t23-,24-,25+,29+,36-/m1/s1
• InChIKey: CTVZYCYDFVLSJB-WENSOSDJSA-N
• XLogP: 4.63
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	4.63
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 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 171590979) is 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]56CCCN5[C@H]5CCOC[C@H]5C6)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is CTVZYCYDFVLSJB-WENSOSDJSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-2-21-5-3-6-22-13-26(44)14-27(30(21)22)32-31(37)33-28(16-38-32)34(42-17-24-7-8-25(18-42)39-24)41-35(40-33)46-20-36-10-4-11-43(36)29-9-12-45-19-23(29)15-36/h1,3,5-6,13-14,16,23-25,29,39,44H,4,7-12,15,17-20H2/t23-,24-,25+,29+,36-/m1/s1.

What are the key properties of 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 620.73 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 171590979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).