tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C38H45N5O7S — CID 177072467

About tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 177072467) has the molecular formula C38H45N5O7S and a molecular weight of 715.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 177072467
• Molecular Formula: C38H45N5O7S
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.30
• IUPAC Name: tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: C=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)C(C)(C)O)CC4)nc12
• InChI: InChI=1S/C38H45N5O7S/c1-23(2)29-21-43(51(47,48)27-11-9-24(3)10-12-27)34-33(29)40-31(19-39-34)26-17-25-13-14-41(35(44)38(7,8)46)20-30(25)28(18-26)32-22-49-16-15-42(32)36(45)50-37(4,5)6/h9-12,17-19,21,32,46H,1,13-16,20,22H2,2-8H3/t32-/m0/s1
• InChIKey: NZLJRVSMIYEEKG-YTTGMZPUSA-N
• XLogP: 5.64
• TPSA: 144.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 177072467) is tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is C=C(C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)C(C)(C)O)CC4)nc12.

What is the InChIKey of tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is NZLJRVSMIYEEKG-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H45N5O7S/c1-23(2)29-21-43(51(47,48)27-11-9-24(3)10-12-27)34-33(29)40-31(19-39-34)26-17-25-13-14-41(35(44)38(7,8)46)20-30(25)28(18-26)32-22-49-16-15-42(32)36(45)50-37(4,5)6/h9-12,17-19,21,32,46H,1,13-16,20,22H2,2-8H3/t32-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 715.87 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 177072467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).