(Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C39H38F2N6O5 — CID 171064184

About (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 171064184) has the molecular formula C39H38F2N6O5 and a molecular weight of 708.77 g/mol. Its IUPAC name is (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
• PubChem CID: 171064184
• Molecular Formula: C39H38F2N6O5
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.29
• IUPAC Name: (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C(C)=C(/C)C(=O)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H38F2N6O5/c1-4-23-7-5-8-24-13-28(48)14-29(31(23)24)33-32(41)34-30(16-42-33)35(44-38(43-34)52-20-39-11-6-12-46(39)17-25(40)15-39)45-18-26-9-10-27(19-45)47(26)36(49)21(2)22(3)37(50)51/h1,5,7-8,13-14,16,25-27,48H,6,9-12,15,17-20H2,2-3H3,(H,50,51)/b22-21-/t25-,26?,27?,39+/m1/s1
• InChIKey: IUMPQTJOXOVWTI-OWWRIETNSA-N
• XLogP: 5.23
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	5.23
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 (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 171064184) is (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C(C)=C(/C)C(=O)O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?

The InChIKey is IUMPQTJOXOVWTI-OWWRIETNSA-N. The full InChI is InChI=1S/C39H38F2N6O5/c1-4-23-7-5-8-24-13-28(48)14-29(31(23)24)33-32(41)34-30(16-42-33)35(44-38(43-34)52-20-39-11-6-12-46(39)17-25(40)15-39)45-18-26-9-10-27(19-45)47(26)36(49)21(2)22(3)37(50)51/h1,5,7-8,13-14,16,25-27,48H,6,9-12,15,17-20H2,2-3H3,(H,50,51)/b22-21-/t25-,26?,27?,39+/m1/s1.

What are the key properties of (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?

(Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 708.77 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 171064184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).