[(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid

C29H30Cl2N6O3 — CID 138593667

About [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid

[(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid (PubChem CID 138593667) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid
• PubChem CID: 138593667
• Molecular Formula: C29H30Cl2N6O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid
• SMILES: Cn1c(N2CCC3(CCC[C@H]3NC(=O)O)CC2)nc2nn(Cc3ccccc3)c(-c3cccc(Cl)c3Cl)c2c1=O
• InChI: InChI=1S/C29H30Cl2N6O3/c1-35-26(38)22-24(19-9-5-10-20(30)23(19)31)37(17-18-7-3-2-4-8-18)34-25(22)33-27(35)36-15-13-29(14-16-36)12-6-11-21(29)32-28(39)40/h2-5,7-10,21,32H,6,11-17H2,1H3,(H,39,40)/t21-/m1/s1
• InChIKey: YJHFYTQWVCVSEV-OAQYLSRUSA-N
• XLogP: 5.56
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid?

The IUPAC name of [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid (CID 138593667) is [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid.

What is the SMILES notation for [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid?

The canonical SMILES for [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid is Cn1c(N2CCC3(CCC[C@H]3NC(=O)O)CC2)nc2nn(Cc3ccccc3)c(-c3cccc(Cl)c3Cl)c2c1=O.

What is the InChIKey of [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid?

The InChIKey is YJHFYTQWVCVSEV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c1-35-26(38)22-24(19-9-5-10-20(30)23(19)31)37(17-18-7-3-2-4-8-18)34-25(22)33-27(35)36-15-13-29(14-16-36)12-6-11-21(29)32-28(39)40/h2-5,7-10,21,32H,6,11-17H2,1H3,(H,39,40)/t21-/m1/s1.

What are the key properties of [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid?

[(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid has a molecular weight of 581.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid is sourced from PubChem (CID 138593667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).