benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C37H36Cl2N6O3 — CID 164851060

About benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164851060) has the molecular formula C37H36Cl2N6O3 and a molecular weight of 683.64 g/mol. Its IUPAC name is benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• PubChem CID: 164851060
• Molecular Formula: C37H36Cl2N6O3
• Molecular Weight: 683.64 g/mol
• Exact Mass: 682.22
• IUPAC Name: benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
• SMILES: O=C(NCC1(c2ccccc2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21)OCc1ccccc1
• InChI: InChI=1S/C37H36Cl2N6O3/c38-29-15-9-14-26(32(29)39)33-34-35(45(43-33)31-16-7-8-19-47-31)42-30(20-40-34)44-18-17-27-28(21-44)37(27,25-12-5-2-6-13-25)23-41-36(46)48-22-24-10-3-1-4-11-24/h1-6,9-15,20,27-28,31H,7-8,16-19,21-23H2,(H,41,46)
• InChIKey: UMCDBOWGJGQPCK-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.64
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164851060) is benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is O=C(NCC1(c2ccccc2)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)nn(C5CCCCO5)c4n3)CC21)OCc1ccccc1.

What is the InChIKey of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

The InChIKey is UMCDBOWGJGQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N6O3/c38-29-15-9-14-26(32(29)39)33-34-35(45(43-33)31-16-7-8-19-47-31)42-30(20-40-34)44-18-17-27-28(21-44)37(27,25-12-5-2-6-13-25)23-41-36(46)48-22-24-10-3-1-4-11-24/h1-6,9-15,20,27-28,31H,7-8,16-19,21-23H2,(H,41,46).

What are the key properties of benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?

benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate has a molecular weight of 683.64 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is sourced from PubChem (CID 164851060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).