methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate

C29H31ClN6O5 — CID 162652000

About methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate

methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate (PubChem CID 162652000) has the molecular formula C29H31ClN6O5 and a molecular weight of 579.06 g/mol. Its IUPAC name is methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate
• PubChem CID: 162652000
• Molecular Formula: C29H31ClN6O5
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.20
• IUPAC Name: methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate
• SMILES: COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(C)=O)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
• InChI: InChI=1S/C29H31ClN6O5/c1-18(37)31-15-19-4-6-20(7-5-19)26-24-25(33-34(26)2)27(38)36(17-32-24)16-29(40)10-12-35(13-11-29)23-9-8-21(14-22(23)30)28(39)41-3/h4-9,14,17,40H,10-13,15-16H2,1-3H3,(H,31,37)
• InChIKey: NNTOMZHHYIXMMU-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?

The IUPAC name of methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate (CID 162652000) is methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate.

What is the SMILES notation for methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?

The canonical SMILES for methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate is COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(C)=O)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.

What is the InChIKey of methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?

The InChIKey is NNTOMZHHYIXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O5/c1-18(37)31-15-19-4-6-20(7-5-19)26-24-25(33-34(26)2)27(38)36(17-32-24)16-29(40)10-12-35(13-11-29)23-9-8-21(14-22(23)30)28(39)41-3/h4-9,14,17,40H,10-13,15-16H2,1-3H3,(H,31,37).

What are the key properties of methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate?

methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate has a molecular weight of 579.06 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[3-[4-(acetamidomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]-3-chlorobenzoate is sourced from PubChem (CID 162652000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).