4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane

C23H38N6O — CID 163223539

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane (PubChem CID 163223539) has the molecular formula C23H38N6O and a molecular weight of 414.60 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)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane
• PubChem CID: 163223539
• Molecular Formula: C23H38N6O
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.31
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane
• SMILES: C1CN2CCCC2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCNC3)C1.CC
• InChI: InChI=1S/C21H32N6O.C2H6/c1-6-21(7-2-10-27(21)9-1)14-28-20-24-18-11-22-8-5-17(18)19(25-20)26-12-15-3-4-16(13-26)23-15;1-2/h15-16,22-23H,1-14H2;1-2H3
• InChIKey: LCSVXXLQQCZFFD-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane (CID 163223539) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane.

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)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane is C1CN2CCCC2(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCNC3)C1.CC.

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)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane?

The InChIKey is LCSVXXLQQCZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.C2H6/c1-6-21(7-2-10-27(21)9-1)14-28-20-24-18-11-22-8-5-17(18)19(25-20)26-12-15-3-4-16(13-26)23-15;1-2/h15-16,22-23H,1-14H2;1-2H3.

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)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane has a molecular weight of 414.60 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;ethane is sourced from PubChem (CID 163223539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).