2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide

C33H46FN7O — CID 176703772

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide (PubChem CID 176703772) has the molecular formula C33H46FN7O and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide.

Molecular Properties

• Compound Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide
• PubChem CID: 176703772
• Molecular Formula: C33H46FN7O
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.37
• IUPAC Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CC4CCC(C3)C4NC#N)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H34N6O.C7H12FN/c1-4-7-17-8-5-6-9-20(17)23-12-22-21(15-31(23)2)25(30-26(29-22)33-3)32-13-18-10-11-19(14-32)24(18)28-16-27;8-6-4-7-2-1-3-9(7)5-6/h5-6,8-9,18-19,23-24,28H,4,7,10-15H2,1-3H3;6-7H,1-5H2
• InChIKey: VEXBNEJPVIMFOA-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide (CID 176703772) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide.

What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide is CCCc1ccccc1C1Cc2nc(OC)nc(N3CC4CCC(C3)C4NC#N)c2CN1C.FC1CC2CCCN2C1.

What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

The InChIKey is VEXBNEJPVIMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.C7H12FN/c1-4-7-17-8-5-6-9-20(17)23-12-22-21(15-31(23)2)25(30-26(29-22)33-3)32-13-18-10-11-19(14-32)24(18)28-16-27;8-6-4-7-2-1-3-9(7)5-6/h5-6,8-9,18-19,23-24,28H,4,7,10-15H2,1-3H3;6-7H,1-5H2.

What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide?

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide has a molecular weight of 575.78 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;[3-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide is sourced from PubChem (CID 176703772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).