tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C34H42N6O5 — CID 168973031

About tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 168973031) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 168973031
• Molecular Formula: C34H42N6O5
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.32
• IUPAC Name: tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: Cc1ncn(C)c1-c1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)C(C)(C)O)CC4)cc12
• InChI: InChI=1S/C34H42N6O5/c1-20-29(38(7)19-37-20)26-16-36-30-25(26)14-23(15-35-30)22-12-21-8-9-39(31(41)34(5,6)43)17-27(21)24(13-22)28-18-44-11-10-40(28)32(42)45-33(2,3)4/h12-16,19,28,43H,8-11,17-18H2,1-7H3,(H,35,36)/t28-/m0/s1
• InChIKey: MJWYFNCLMDIDEE-NDEPHWFRSA-N
• XLogP: 4.90
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 168973031) is tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is Cc1ncn(C)c1-c1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)C(C)(C)O)CC4)cc12.

What is the InChIKey of tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is MJWYFNCLMDIDEE-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-20-29(38(7)19-37-20)26-16-36-30-25(26)14-23(15-35-30)22-12-21-8-9-39(31(41)34(5,6)43)17-27(21)24(13-22)28-18-44-11-10-40(28)32(42)45-33(2,3)4/h12-16,19,28,43H,8-11,17-18H2,1-7H3,(H,35,36)/t28-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 168973031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).