tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine)

C95H124N18O12 — CID 161045771

About tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine)

tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine) (PubChem CID 161045771) has the molecular formula C95H124N18O12 and a molecular weight of 1710.15 g/mol. Its IUPAC name is tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine).

Molecular Properties

• Compound Name: tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine)
• PubChem CID: 161045771
• Molecular Formula: C95H124N18O12
• Molecular Weight: 1710.15 g/mol
• Exact Mass: 1708.96
• IUPAC Name: tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine)
• SMILES: CC(C)(C)OC(=O)NC1CCC(=O)CC1.CN(C)/C=C1\CC(NC(=O)OC(C)(C)C)CCC1=O.COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)OC(C)(C)C)CC4)cc1.COc1ccc(Cn2nccc2N)cc1
• InChI: InChI=1S/C23H28N4O3.2C18H20N4O.C14H24N2O3.C11H13N3O.C11H19NO3/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;2*1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;1-14(2,3)19-13(18)15-11-6-7-12(17)10(8-11)9-16(4)5;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h5-6,8-9,12-13,17H,7,10-11,14H2,1-4H3,(H,26,28);2*2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;9,11H,6-8H2,1-5H3,(H,15,18);2-7H,8,12H2,1H3;8H,4-7H2,1-3H3,(H,12,14)/b;;;10-9+
• InChIKey: UBMFFSRMEXYOSL-DIIQHUHWSA-N
• XLogP: 14.10
• TPSA: 377.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.15
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine) (CID 161045771) is tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine).

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

The canonical SMILES for tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine) is CC(C)(C)OC(=O)NC1CCC(=O)CC1.CN(C)/C=C1\CC(NC(=O)OC(C)(C)C)CCC1=O.COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NC(=O)OC(C)(C)C)CC4)cc1.COc1ccc(Cn2nccc2N)cc1.

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

The InChIKey is UBMFFSRMEXYOSL-DIIQHUHWSA-N. The full InChI is InChI=1S/C23H28N4O3.2C18H20N4O.C14H24N2O3.C11H13N3O.C11H19NO3/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;2*1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;1-14(2,3)19-13(18)15-11-6-7-12(17)10(8-11)9-16(4)5;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h5-6,8-9,12-13,17H,7,10-11,14H2,1-4H3,(H,26,28);2*2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;9,11H,6-8H2,1-5H3,(H,15,18);2-7H,8,12H2,1H3;8H,4-7H2,1-3H3,(H,12,14)/b;;;10-9+;;.

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

tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine) has a molecular weight of 1710.15 g/mol, XLogP of 14.10, 16 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine) is sourced from PubChem (CID 161045771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).