N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid

C47H57F3N8O6 — CID 157165150

About N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid

N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 157165150) has the molecular formula C47H57F3N8O6 and a molecular weight of 887.02 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 157165150
• Molecular Formula: C47H57F3N8O6
• Molecular Weight: 887.02 g/mol
• Exact Mass: 886.44
• IUPAC Name: N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)OC(C)(C)C)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(C)(C)C)CC4)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N4O3.C22H28N4O.C2HF3O2/c1-23(2,3)30-22(28)26-17-7-10-19-16(11-17)12-24-21-20(19)13-25-27(21)14-15-5-8-18(29-4)9-6-15;1-22(2,3)25-17-7-10-19-16(11-17)12-23-21-20(19)13-24-26(21)14-15-5-8-18(27-4)9-6-15;3-2(4,5)1(6)7/h5-6,8-9,12-13,17H,7,10-11,14H2,1-4H3,(H,26,28);5-6,8-9,12-13,17,25H,7,10-11,14H2,1-4H3;(H,6,7)
• InChIKey: ZTHVUTMOFPWQQS-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.02
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid (CID 157165150) is N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid is COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)OC(C)(C)C)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(C)(C)C)CC4)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is ZTHVUTMOFPWQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C22H28N4O.C2HF3O2/c1-23(2,3)30-22(28)26-17-7-10-19-16(11-17)12-24-21-20(19)13-25-27(21)14-15-5-8-18(29-4)9-6-15;1-22(2,3)25-17-7-10-19-16(11-17)12-23-21-20(19)13-24-26(21)14-15-5-8-18(27-4)9-6-15;3-2(4,5)1(6)7/h5-6,8-9,12-13,17H,7,10-11,14H2,1-4H3,(H,26,28);5-6,8-9,12-13,17,25H,7,10-11,14H2,1-4H3;(H,6,7).

What are the key properties of N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid?

N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 887.02 g/mol, XLogP of 8.24, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157165150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).