benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C38H40ClN9O5 — CID 164850742

About benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164850742) has the molecular formula C38H40ClN9O5 and a molecular weight of 738.25 g/mol. Its IUPAC name is benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• PubChem CID: 164850742
• Molecular Formula: C38H40ClN9O5
• Molecular Weight: 738.25 g/mol
• Exact Mass: 737.28
• IUPAC Name: benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• SMILES: Cc1cc(C2(CNC(=O)OCc3ccccc3)C3CCN(c4nc5c(c(-c6ccc7nn(C)cc7c6Cl)nn5C5CCCCO5)c(=O)n4C)CC32)no1
• InChI: InChI=1S/C38H40ClN9O5/c1-22-17-29(44-53-22)38(21-40-37(50)52-20-23-9-5-4-6-10-23)26-14-15-47(19-27(26)38)36-41-34-31(35(49)46(36)3)33(43-48(34)30-11-7-8-16-51-30)24-12-13-28-25(32(24)39)18-45(2)42-28/h4-6,9-10,12-13,17-18,26-27,30H,7-8,11,14-16,19-21H2,1-3H3,(H,40,50)
• InChIKey: OQAQZMIXMHLMEN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.25
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164850742) is benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is Cc1cc(C2(CNC(=O)OCc3ccccc3)C3CCN(c4nc5c(c(-c6ccc7nn(C)cc7c6Cl)nn5C5CCCCO5)c(=O)n4C)CC32)no1.

What is the InChIKey of benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The InChIKey is OQAQZMIXMHLMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN9O5/c1-22-17-29(44-53-22)38(21-40-37(50)52-20-23-9-5-4-6-10-23)26-14-15-47(19-27(26)38)36-41-34-31(35(49)46(36)3)33(43-48(34)30-11-7-8-16-51-30)24-12-13-28-25(32(24)39)18-45(2)42-28/h4-6,9-10,12-13,17-18,26-27,30H,7-8,11,14-16,19-21H2,1-3H3,(H,40,50).

What are the key properties of benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate has a molecular weight of 738.25 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is sourced from PubChem (CID 164850742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).