5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one

C34H35FN6O3 — CID 167241851

About 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one

5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one (PubChem CID 167241851) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

• Compound Name: 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one
• PubChem CID: 167241851
• Molecular Formula: C34H35FN6O3
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.28
• IUPAC Name: 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one
• SMILES: C#Cc1cccc2cc(O)cc(-n3ncc4c(C5CC6CNCC5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)cc4c3=O)c12
• InChI: InChI=1S/C34H35FN6O3/c1-2-20-5-3-6-21-9-25(42)11-29(31(20)21)41-33(43)27-12-30(44-19-34-7-4-8-40(34)18-23(35)13-34)39-32(28(27)17-38-41)26-10-24-16-36-14-22(26)15-37-24/h1,3,5-6,9,11-12,17,22-24,26,36-37,42H,4,7-8,10,13-16,18-19H2/t22?,23-,24?,26?,34+/m1/s1
• InChIKey: GNYLTQCMZSUVLC-OCOPOHTASA-N
• XLogP: 3.24
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

The IUPAC name of 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one (CID 167241851) is 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one.

What is the SMILES notation for 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

The canonical SMILES for 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one is C#Cc1cccc2cc(O)cc(-n3ncc4c(C5CC6CNCC5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)cc4c3=O)c12.

What is the InChIKey of 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

The InChIKey is GNYLTQCMZSUVLC-OCOPOHTASA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-2-20-5-3-6-21-9-25(42)11-29(31(20)21)41-33(43)27-12-30(44-19-34-7-4-8-40(34)18-23(35)13-34)39-32(28(27)17-38-41)26-10-24-16-36-14-22(26)15-37-24/h1,3,5-6,9,11-12,17,22-24,26,36-37,42H,4,7-8,10,13-16,18-19H2/t22?,23-,24?,26?,34+/m1/s1.

What are the key properties of 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one?

5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one has a molecular weight of 594.69 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,6-diazabicyclo[3.2.2]nonan-8-yl)-2-(8-ethynyl-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 167241851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).