tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H38N4O6S — CID 160714102

About tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 160714102) has the molecular formula C38H38N4O6S and a molecular weight of 678.81 g/mol. Its IUPAC name is tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 160714102
• Molecular Formula: C38H38N4O6S
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.25
• IUPAC Name: tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(CC(=O)C4CC4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
• InChI: InChI=1S/C38H38N4O6S/c1-24-5-11-31(12-6-24)49(45,46)42-23-32(27-13-16-39-29(19-27)21-33(43)26-7-8-26)35-34(14-17-40-36(35)42)47-30-10-9-25-15-18-41(22-28(25)20-30)37(44)48-38(2,3)4/h5-6,9-14,16-17,19-20,23,26H,7-8,15,18,21-22H2,1-4H3
• InChIKey: RSFZMJZWWCUSMH-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 120.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 160714102) is tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(CC(=O)C4CC4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.

What is the InChIKey of tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RSFZMJZWWCUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O6S/c1-24-5-11-31(12-6-24)49(45,46)42-23-32(27-13-16-39-29(19-27)21-33(43)26-7-8-26)35-34(14-17-40-36(35)42)47-30-10-9-25-15-18-41(22-28(25)20-30)37(44)48-38(2,3)4/h5-6,9-14,16-17,19-20,23,26H,7-8,15,18,21-22H2,1-4H3.

What are the key properties of tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 678.81 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 160714102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).