1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C36H34F2N6O4 — CID 175816045

About 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 175816045) has the molecular formula C36H34F2N6O4 and a molecular weight of 652.70 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 175816045
• Molecular Formula: C36H34F2N6O4
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.26
• IUPAC Name: 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@@H](O)[C@H](C5)N6C(=O)C=C)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H34F2N6O4/c1-3-23-26(37)8-7-20-13-22(45)15-24(30(20)23)32-31(38)33-25(16-39-32)34(42-17-21-14-28(46)27(18-42)44(21)29(47)4-2)41-35(40-33)48-19-36-9-5-11-43(36)12-6-10-36/h1,4,7-8,13,15-16,21,27-28,45-46H,2,5-6,9-12,14,17-19H2/t21-,27-,28+/m0/s1
• InChIKey: PWDQKDFWERAEDV-YNOBPPCASA-N
• XLogP: 4.15
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 175816045) is 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@@H](O)[C@H](C5)N6C(=O)C=C)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is PWDQKDFWERAEDV-YNOBPPCASA-N. The full InChI is InChI=1S/C36H34F2N6O4/c1-3-23-26(37)8-7-20-13-22(45)15-24(30(20)23)32-31(38)33-25(16-39-32)34(42-17-21-14-28(46)27(18-42)44(21)29(47)4-2)41-35(40-33)48-19-36-9-5-11-43(36)12-6-10-36/h1,4,7-8,13,15-16,21,27-28,45-46H,2,5-6,9-12,14,17-19H2/t21-,27-,28+/m0/s1.

What are the key properties of 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 652.70 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5S,6R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 175816045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).