(1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C35H36F2N6O5 — CID 174214218

About (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174214218) has the molecular formula C35H36F2N6O5 and a molecular weight of 658.71 g/mol. Its IUPAC name is (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174214218
• Molecular Formula: C35H36F2N6O5
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.27
• IUPAC Name: (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)c3cnc(-c4cc(OCOC)cc5cccc(F)c45)c(F)c3n2)C1
• InChI: InChI=1S/C35H36F2N6O5/c1-20-13-35(9-4-10-42(35)15-20)18-47-33-39-31-26(32(40-33)41-16-22-7-8-23(17-41)43(22)34(44)45)14-38-30(29(31)37)25-12-24(48-19-46-2)11-21-5-3-6-27(36)28(21)25/h3,5-6,11-12,14,22-23H,1,4,7-10,13,15-19H2,2H3,(H,44,45)/t22-,23+,35?
• InChIKey: URXJDFJYEDQPQK-NDIDQEPDSA-N
• XLogP: 5.61
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174214218) is (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)c3cnc(-c4cc(OCOC)cc5cccc(F)c45)c(F)c3n2)C1.

What is the InChIKey of (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is URXJDFJYEDQPQK-NDIDQEPDSA-N. The full InChI is InChI=1S/C35H36F2N6O5/c1-20-13-35(9-4-10-42(35)15-20)18-47-33-39-31-26(32(40-33)41-16-22-7-8-23(17-41)43(22)34(44)45)14-38-30(29(31)37)25-12-24(48-19-46-2)11-21-5-3-6-27(36)28(21)25/h3,5-6,11-12,14,22-23H,1,4,7-10,13,15-19H2,2H3,(H,44,45)/t22-,23+,35?.

What are the key properties of (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 658.71 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[8-fluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174214218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).