3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate

C36H42F2N6O5 — CID 177326404

About 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate

3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate (PubChem CID 177326404) has the molecular formula C36H42F2N6O5 and a molecular weight of 676.77 g/mol. Its IUPAC name is 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate.

Molecular Properties

• Compound Name: 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate
• PubChem CID: 177326404
• Molecular Formula: C36H42F2N6O5
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.32
• IUPAC Name: 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate
• SMILES: COc1nc(-c2cccc3ccc(F)c(CCCOC(=O)NC4(C)CCCNC4)c23)c(F)c2nc(OCC34CCCN3CCC4)[nH]c(=O)c12
• InChI: InChI=1S/C36H42F2N6O5/c1-35(13-5-16-39-20-35)43-34(46)48-19-4-10-23-25(37)12-11-22-8-3-9-24(26(22)23)29-28(38)30-27(32(40-29)47-2)31(45)42-33(41-30)49-21-36-14-6-17-44(36)18-7-15-36/h3,8-9,11-12,39H,4-7,10,13-21H2,1-2H3,(H,43,46)(H,41,42,45)
• InChIKey: VTBGEERNKVLFRG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate?

The IUPAC name of 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate (CID 177326404) is 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate.

What is the SMILES notation for 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate?

The canonical SMILES for 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate is COc1nc(-c2cccc3ccc(F)c(CCCOC(=O)NC4(C)CCCNC4)c23)c(F)c2nc(OCC34CCCN3CCC4)[nH]c(=O)c12.

What is the InChIKey of 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate?

The InChIKey is VTBGEERNKVLFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N6O5/c1-35(13-5-16-39-20-35)43-34(46)48-19-4-10-23-25(37)12-11-22-8-3-9-24(26(22)23)29-28(38)30-27(32(40-29)47-2)31(45)42-33(41-30)49-21-36-14-6-17-44(36)18-7-15-36/h3,8-9,11-12,39H,4-7,10,13-21H2,1-2H3,(H,43,46)(H,41,42,45).

What are the key properties of 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate?

3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate has a molecular weight of 676.77 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(3-methylpiperidin-3-yl)carbamate is sourced from PubChem (CID 177326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).