(1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C36H32F2N6O3 — CID 174237322

About (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174237322) has the molecular formula C36H32F2N6O3 and a molecular weight of 634.69 g/mol. Its IUPAC name is (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174237322
• Molecular Formula: C36H32F2N6O3
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.25
• IUPAC Name: (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)O)nc(OCC56CC(=C)CN5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C36H32F2N6O3/c1-4-25-28(37)11-8-22-6-5-7-26(29(22)25)31-30(38)32-27(14-39-31)33(42-17-23-9-10-24(18-42)44(23)35(45)46)41-34(40-32)47-19-36-12-20(2)15-43(36)16-21(3)13-36/h1,5-8,11,14,23-24H,2-3,9-10,12-13,15-19H2,(H,45,46)/t23-,24+
• InChIKey: LKMPVAMILUDFIE-PSWAGMNNSA-N
• XLogP: 5.77
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174237322) is (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)O)nc(OCC56CC(=C)CN5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is LKMPVAMILUDFIE-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H32F2N6O3/c1-4-25-28(37)11-8-22-6-5-7-26(29(22)25)31-30(38)32-27(14-39-31)33(42-17-23-9-10-24(18-42)44(23)35(45)46)41-34(40-32)47-19-36-12-20(2)15-43(36)16-21(3)13-36/h1,5-8,11,14,23-24H,2-3,9-10,12-13,15-19H2,(H,45,46)/t23-,24+.

What are the key properties of (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 634.69 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174237322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).