4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C35H42N8O2 — CID 164798868

About 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 164798868) has the molecular formula C35H42N8O2 and a molecular weight of 606.78 g/mol. Its IUPAC name is 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
• PubChem CID: 164798868
• Molecular Formula: C35H42N8O2
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.34
• IUPAC Name: 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4NC4CC(=O)N(c5cnn(C)c5)C4)C3)c12
• InChI: InChI=1S/C35H42N8O2/c1-3-24-8-4-9-25-10-5-11-30(32(24)25)41-17-12-28-29(22-41)38-34(45-23-35-13-6-15-42(35)16-7-14-35)39-33(28)37-26-18-31(44)43(20-26)27-19-36-40(2)21-27/h4-5,8-11,19,21,26H,3,6-7,12-18,20,22-23H2,1-2H3,(H,37,38,39)
• InChIKey: FTRDSFVRCOTSAL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

The IUPAC name of 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 164798868) is 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

What is the SMILES notation for 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

The canonical SMILES for 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4NC4CC(=O)N(c5cnn(C)c5)C4)C3)c12.

What is the InChIKey of 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

The InChIKey is FTRDSFVRCOTSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O2/c1-3-24-8-4-9-25-10-5-11-30(32(24)25)41-17-12-28-29(22-41)38-34(45-23-35-13-6-15-42(35)16-7-14-35)39-33(28)37-26-18-31(44)43(20-26)27-19-36-40(2)21-27/h4-5,8-11,19,21,26H,3,6-7,12-18,20,22-23H2,1-2H3,(H,37,38,39).

What are the key properties of 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?

4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 606.78 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 164798868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).