tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

C53H60Cl4N8O8 — CID 162167234

About tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 162167234) has the molecular formula C53H60Cl4N8O8 and a molecular weight of 1078.92 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 162167234
• Molecular Formula: C53H60Cl4N8O8
• Molecular Weight: 1078.92 g/mol
• Exact Mass: 1076.33
• IUPAC Name: tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](C(=O)N(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
• InChI: InChI=1S/C29H34Cl2N4O5.C24H26Cl2N4O3/c1-29(2,3)40-28(37)35-15-16(10-20(35)27(36)34(4)5)11-23-32-14-18-12-17(8-9-19(18)33-23)24-25(30)21(38-6)13-22(39-7)26(24)31;1-30(2)24(31)17-7-13(11-27-17)8-20-28-12-15-9-14(5-6-16(15)29-20)21-22(25)18(32-3)10-19(33-4)23(21)26/h8-9,12-14,16,20H,10-11,15H2,1-7H3;5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3/t16-,20+;13-,17+/m11/s1
• InChIKey: ZNHHKMOUDIQJPE-OGGASRRNSA-N
• XLogP: 10.11
• TPSA: 170.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.92
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 162167234) is tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](C(=O)N(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.

What is the InChIKey of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is ZNHHKMOUDIQJPE-OGGASRRNSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5.C24H26Cl2N4O3/c1-29(2,3)40-28(37)35-15-16(10-20(35)27(36)34(4)5)11-23-32-14-18-12-17(8-9-19(18)33-23)24-25(30)21(38-6)13-22(39-7)26(24)31;1-30(2)24(31)17-7-13(11-27-17)8-20-28-12-15-9-14(5-6-16(15)29-20)21-22(25)18(32-3)10-19(33-4)23(21)26/h8-9,12-14,16,20H,10-11,15H2,1-7H3;5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3/t16-,20+;13-,17+/m11/s1.

What are the key properties of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 1078.92 g/mol, XLogP of 10.11, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162167234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).