tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate

C40H48N8O4 — CID 123888127

About tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate

tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate (PubChem CID 123888127) has the molecular formula C40H48N8O4 and a molecular weight of 704.88 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate
• PubChem CID: 123888127
• Molecular Formula: C40H48N8O4
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.38
• IUPAC Name: tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate
• SMILES: CN1CCC(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc(C7CCNN7CC(=O)OC(C)(C)C)[nH]6)ccc5c4)cc3)[nH]2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H48N8O4/c1-39(2,3)51-35(49)24-47-33(16-18-43-47)36-41-23-32(45-36)30-15-14-28-20-27(12-13-29(28)21-30)25-8-10-26(11-9-25)31-22-42-37(44-31)34-17-19-46(7)48(34)38(50)52-40(4,5)6/h8-15,20-23,33-34,43H,16-19,24H2,1-7H3,(H,41,45)(H,42,44)
• InChIKey: RCQOKGOXZMWVHK-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 131.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate (CID 123888127) is tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate is CN1CCC(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc(C7CCNN7CC(=O)OC(C)(C)C)[nH]6)ccc5c4)cc3)[nH]2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate?

The InChIKey is RCQOKGOXZMWVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O4/c1-39(2,3)51-35(49)24-47-33(16-18-43-47)36-41-23-32(45-36)30-15-14-28-20-27(12-13-29(28)21-30)25-8-10-26(11-9-25)31-22-42-37(44-31)34-17-19-46(7)48(34)38(50)52-40(4,5)6/h8-15,20-23,33-34,43H,16-19,24H2,1-7H3,(H,41,45)(H,42,44).

What are the key properties of tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate?

tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate has a molecular weight of 704.88 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 123888127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).