tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C31H36Cl2N4O5 — CID 159447577

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

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 159447577) has the molecular formula C31H36Cl2N4O5 and a molecular weight of 615.56 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
• PubChem CID: 159447577
• Molecular Formula: C31H36Cl2N4O5
• Molecular Weight: 615.56 g/mol
• Exact Mass: 614.21
• IUPAC Name: tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](C(=O)N5CCCC5)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
• InChI: InChI=1S/C31H36Cl2N4O5/c1-31(2,3)42-30(39)37-17-18(12-22(37)29(38)36-10-6-7-11-36)13-25-34-16-20-14-19(8-9-21(20)35-25)26-27(32)23(40-4)15-24(41-5)28(26)33/h8-9,14-16,18,22H,6-7,10-13,17H2,1-5H3/t18-,22+/m1/s1
• InChIKey: WXHLCFGQAZTBOB-GCJKJVERSA-N
• XLogP: 6.41
• TPSA: 94.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 159447577) is tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](C(=O)N5CCCC5)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-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?

The InChIKey is WXHLCFGQAZTBOB-GCJKJVERSA-N. The full InChI is InChI=1S/C31H36Cl2N4O5/c1-31(2,3)42-30(39)37-17-18(12-22(37)29(38)36-10-6-7-11-36)13-25-34-16-20-14-19(8-9-21(20)35-25)26-27(32)23(40-4)15-24(41-5)28(26)33/h8-9,14-16,18,22H,6-7,10-13,17H2,1-5H3/t18-,22+/m1/s1.

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

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 615.56 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159447577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).