[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate

C40H37ClN8O5 — CID 175566833

About [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate

[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate (PubChem CID 175566833) has the molecular formula C40H37ClN8O5 and a molecular weight of 745.24 g/mol. Its IUPAC name is [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate
• PubChem CID: 175566833
• Molecular Formula: C40H37ClN8O5
• Molecular Weight: 745.24 g/mol
• Exact Mass: 744.26
• IUPAC Name: [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCc2cnc3ccccc3c2)cc1
• InChI: InChI=1S/C40H37ClN8O5/c1-47-37(28-8-6-26(7-9-28)22-53-39(51)44-19-27-16-29-4-2-3-5-33(29)43-18-27)35-36(46-47)38(50)49(24-45-35)23-40(52)12-14-48(15-13-40)21-31-11-10-30(17-32(31)41)34-20-42-25-54-34/h2-11,16-18,20,24-25,52H,12-15,19,21-23H2,1H3,(H,44,51)
• InChIKey: MWLHLCQSWROFNI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 153.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.24
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate?

The IUPAC name of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate (CID 175566833) is [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate.

What is the SMILES notation for [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate?

The canonical SMILES for [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCc2cnc3ccccc3c2)cc1.

What is the InChIKey of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate?

The InChIKey is MWLHLCQSWROFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN8O5/c1-47-37(28-8-6-26(7-9-28)22-53-39(51)44-19-27-16-29-4-2-3-5-33(29)43-18-27)35-36(46-47)38(50)49(24-45-35)23-40(52)12-14-48(15-13-40)21-31-11-10-30(17-32(31)41)34-20-42-25-54-34/h2-11,16-18,20,24-25,52H,12-15,19,21-23H2,1H3,(H,44,51).

What are the key properties of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate?

[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate has a molecular weight of 745.24 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate is sourced from PubChem (CID 175566833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).