3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C34H42N8O2 — CID 164798928

About 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 164798928) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
• PubChem CID: 164798928
• Molecular Formula: C34H42N8O2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.34
• IUPAC Name: 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCC(c5n[nH]c(=O)[nH]5)C4)C3)c12
• InChI: InChI=1S/C34H42N8O2/c1-2-23-8-3-9-24-10-4-12-28(29(23)24)40-19-13-26-27(21-40)35-33(44-22-34-14-6-17-42(34)18-7-15-34)37-31(26)41-16-5-11-25(20-41)30-36-32(43)39-38-30/h3-4,8-10,12,25H,2,5-7,11,13-22H2,1H3,(H2,36,38,39,43)
• InChIKey: JXRGNRNKIHKYOX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 106.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?

The IUPAC name of 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 164798928) is 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?

The canonical SMILES for 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCC(c5n[nH]c(=O)[nH]5)C4)C3)c12.

What is the InChIKey of 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?

The InChIKey is JXRGNRNKIHKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-2-23-8-3-9-24-10-4-12-28(29(23)24)40-19-13-26-27(21-40)35-33(44-22-34-14-6-17-42(34)18-7-15-34)37-31(26)41-16-5-11-25(20-41)30-36-32(43)39-38-30/h3-4,8-10,12,25H,2,5-7,11,13-22H2,1H3,(H2,36,38,39,43).

What are the key properties of 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?

3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 594.76 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 164798928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).