(1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid

C36H35FN6O5 — CID 174214211

About (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid

(1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid (PubChem CID 174214211) has the molecular formula C36H35FN6O5 and a molecular weight of 650.71 g/mol. Its IUPAC name is (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
• PubChem CID: 174214211
• Molecular Formula: C36H35FN6O5
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.27
• IUPAC Name: (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
• SMILES: C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6C=C[C@@H](C5)N6C(=O)O)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H35FN6O5/c1-3-22-7-4-8-23-15-26(48-21-46-2)16-27(29(22)23)31-30(37)32-28(17-38-31)33(41-18-24-9-10-25(19-41)43(24)35(44)45)40-34(39-32)47-20-36-11-5-13-42(36)14-6-12-36/h1,4,7-10,15-17,24-25H,5-6,11-14,18-21H2,2H3,(H,44,45)/t24-,25+
• InChIKey: WJIKJEBMVJOAMN-PLQXJYEYSA-N
• XLogP: 5.06
• 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	650.71
LogP ≤ 5	5.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?

The IUPAC name of (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid (CID 174214211) is (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid is C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6C=C[C@@H](C5)N6C(=O)O)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?

The InChIKey is WJIKJEBMVJOAMN-PLQXJYEYSA-N. The full InChI is InChI=1S/C36H35FN6O5/c1-3-22-7-4-8-23-15-26(48-21-46-2)16-27(29(22)23)31-30(37)32-28(17-38-31)33(41-18-24-9-10-25(19-41)43(24)35(44)45)40-34(39-32)47-20-36-11-5-13-42(36)14-6-12-36/h1,4,7-10,15-17,24-25H,5-6,11-14,18-21H2,2H3,(H,44,45)/t24-,25+.

What are the key properties of (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?

(1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid has a molecular weight of 650.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid is sourced from PubChem (CID 174214211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).