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

C31H45FN6O — CID 176703889

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176703889) has the molecular formula C31H45FN6O and a molecular weight of 536.74 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176703889
• Molecular Formula: C31H45FN6O
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.36
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CC4CCC(C3)N4)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C24H33N5O.C7H12FN/c1-4-7-16-8-5-6-9-19(16)22-12-21-20(15-28(22)2)23(27-24(26-21)30-3)29-13-17-10-11-18(14-29)25-17;8-6-4-7-2-1-3-9(7)5-6/h5-6,8-9,17-18,22,25H,4,7,10-15H2,1-3H3;6-7H,1-5H2
• InChIKey: CAIHKUJLEQEFKD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176703889) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CC4CCC(C3)N4)c2CN1C.FC1CC2CCCN2C1.

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

The InChIKey is CAIHKUJLEQEFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.C7H12FN/c1-4-7-16-8-5-6-9-19(16)22-12-21-20(15-28(22)2)23(27-24(26-21)30-3)29-13-17-10-11-18(14-29)25-17;8-6-4-7-2-1-3-9(7)5-6/h5-6,8-9,17-18,22,25H,4,7,10-15H2,1-3H3;6-7H,1-5H2.

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 536.74 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176703889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).