3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate

C37H42F4N6O6 — CID 177326454

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

3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate (PubChem CID 177326454) has the molecular formula C37H42F4N6O6 and a molecular weight of 747.80 g/mol. Its IUPAC name is 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate
• PubChem CID: 177326454
• Molecular Formula: C37H42F4N6O6
• Molecular Weight: 747.80 g/mol
• Exact Mass: 747.34
• IUPAC Name: 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate
• SMILES: [2H]C1(F)CN2C([2H])([2H])CCC2(C([2H])([2H])Oc2nc3c(F)c(-c4cc(OCOC)cc5ccc(F)c(CCCOC(=O)N[C@@]6(C)CNC[C@H](F)C6)c45)ncc3c(=O)[nH]2)C1
• InChI: InChI=1S/C37H42F4N6O6/c1-36(13-22(38)15-42-18-36)46-35(49)51-10-3-5-25-28(40)7-6-21-11-24(53-20-50-2)12-26(29(21)25)31-30(41)32-27(16-43-31)33(48)45-34(44-32)52-19-37-8-4-9-47(37)17-23(39)14-37/h6-7,11-12,16,22-23,42H,3-5,8-10,13-15,17-20H2,1-2H3,(H,46,49)(H,44,45,48)/t22-,23?,36-,37?/m1/s1/i9D2,19D2,23D
• InChIKey: SXTXRYURIXHVHF-KJBMARSYSA-N
• XLogP: 5.10
• TPSA: 139.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate (CID 177326454) is 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate.

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

The canonical SMILES for 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate is [2H]C1(F)CN2C([2H])([2H])CCC2(C([2H])([2H])Oc2nc3c(F)c(-c4cc(OCOC)cc5ccc(F)c(CCCOC(=O)N[C@@]6(C)CNC[C@H](F)C6)c45)ncc3c(=O)[nH]2)C1.

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

The InChIKey is SXTXRYURIXHVHF-KJBMARSYSA-N. The full InChI is InChI=1S/C37H42F4N6O6/c1-36(13-22(38)15-42-18-36)46-35(49)51-10-3-5-25-28(40)7-6-21-11-24(53-20-50-2)12-26(29(21)25)31-30(41)32-27(16-43-31)33(48)45-34(44-32)52-19-37-8-4-9-47(37)17-23(39)14-37/h6-7,11-12,16,22-23,42H,3-5,8-10,13-15,17-20H2,1-2H3,(H,46,49)(H,44,45,48)/t22-,23?,36-,37?/m1/s1/i9D2,19D2,23D.

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

3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate has a molecular weight of 747.80 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[dideuterio-(3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]propyl N-[(3R,5R)-5-fluoro-3-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 177326454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).