8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

C32H44N8O2 — CID 169303842

About 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 169303842) has the molecular formula C32H44N8O2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

• Compound Name: 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• PubChem CID: 169303842
• Molecular Formula: C32H44N8O2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.36
• IUPAC Name: 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• SMILES: CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CC6CCC(C5)N6)CC4)c(OC)c3)c2nc1NC1CCOCC1
• InChI: InChI=1S/C32H44N8O2/c1-3-26-32(36-21-10-14-42-15-11-21)38-29-25(17-34-31(33)30(29)37-26)20-4-7-27(28(16-20)41-2)39-12-8-24(9-13-39)40-18-22-5-6-23(19-40)35-22/h4,7,16-17,21-24,35H,3,5-6,8-15,18-19H2,1-2H3,(H2,33,34)(H,36,38)
• InChIKey: CLBVXQRFJBVATI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The IUPAC name of 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 169303842) is 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

What is the SMILES notation for 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The canonical SMILES for 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CC6CCC(C5)N6)CC4)c(OC)c3)c2nc1NC1CCOCC1.

What is the InChIKey of 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The InChIKey is CLBVXQRFJBVATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O2/c1-3-26-32(36-21-10-14-42-15-11-21)38-29-25(17-34-31(33)30(29)37-26)20-4-7-27(28(16-20)41-2)39-12-8-24(9-13-39)40-18-22-5-6-23(19-40)35-22/h4,7,16-17,21-24,35H,3,5-6,8-15,18-19H2,1-2H3,(H2,33,34)(H,36,38).

What are the key properties of 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 572.76 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-3-methoxyphenyl]-3-ethyl-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 169303842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).