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

C36H44F2N6O4 — CID 177327391

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

3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate (PubChem CID 177327391) has the molecular formula C36H44F2N6O4 and a molecular weight of 662.78 g/mol. Its IUPAC name is 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate.

Molecular Properties

• Compound Name: 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate
• PubChem CID: 177327391
• Molecular Formula: C36H44F2N6O4
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.34
• IUPAC Name: 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate
• SMILES: CCCC1(COc2nc3c(F)c(-c4cccc5cccc(CCCOC(=O)NC6(C)CNCC(F)C6)c45)ncc3c(=O)[nH]2)CCCN1C
• InChI: InChI=1S/C36H44F2N6O4/c1-4-14-36(15-8-16-44(36)3)22-48-33-41-31-27(32(45)42-33)20-40-30(29(31)38)26-13-6-11-23-9-5-10-24(28(23)26)12-7-17-47-34(46)43-35(2)18-25(37)19-39-21-35/h5-6,9-11,13,20,25,39H,4,7-8,12,14-19,21-22H2,1-3H3,(H,43,46)(H,41,42,45)
• InChIKey: BTKLEDRHMOIMRE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate (CID 177327391) is 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate.

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

The canonical SMILES for 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate is CCCC1(COc2nc3c(F)c(-c4cccc5cccc(CCCOC(=O)NC6(C)CNCC(F)C6)c45)ncc3c(=O)[nH]2)CCCN1C.

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

The InChIKey is BTKLEDRHMOIMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N6O4/c1-4-14-36(15-8-16-44(36)3)22-48-33-41-31-27(32(45)42-33)20-40-30(29(31)38)26-13-6-11-23-9-5-10-24(28(23)26)12-7-17-47-34(46)43-35(2)18-25(37)19-39-21-35/h5-6,9-11,13,20,25,39H,4,7-8,12,14-19,21-22H2,1-3H3,(H,43,46)(H,41,42,45).

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

3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate has a molecular weight of 662.78 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl N-(5-fluoro-3-methylpiperidin-3-yl)carbamate is sourced from PubChem (CID 177327391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).