4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline

C31H33F3N6O — CID 162765838

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline (PubChem CID 162765838) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline
• PubChem CID: 162765838
• Molecular Formula: C31H33F3N6O
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.27
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline
• SMILES: FC(F)(F)c1cccc2[nH]cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3)c12
• InChI: InChI=1S/C31H33F3N6O/c32-31(33,34)24-4-1-5-25-27(24)23(15-35-25)19-6-9-22-26(14-19)37-29(41-18-30-10-2-12-40(30)13-3-11-30)38-28(22)39-16-20-7-8-21(17-39)36-20/h1,4-6,9,14-15,20-21,35-36H,2-3,7-8,10-13,16-18H2
• InChIKey: GCYODSKETCIRRX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline (CID 162765838) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline is FC(F)(F)c1cccc2[nH]cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline?

The InChIKey is GCYODSKETCIRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O/c32-31(33,34)24-4-1-5-25-27(24)23(15-35-25)19-6-9-22-26(14-19)37-29(41-18-30-10-2-12-40(30)13-3-11-30)38-28(22)39-16-20-7-8-21(17-39)36-20/h1,4-6,9,14-15,20-21,35-36H,2-3,7-8,10-13,16-18H2.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline has a molecular weight of 562.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[4-(trifluoromethyl)-1H-indol-3-yl]quinazoline is sourced from PubChem (CID 162765838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).