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

C33H33N5O5S — CID 146275022

About tert-butyl 7-[3-(2-amino-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-amino-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275022) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is tert-butyl 7-[3-(2-amino-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-amino-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146275022
• Molecular Formula: C33H33N5O5S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.22
• IUPAC Name: tert-butyl 7-[3-(2-amino-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(N)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
• InChI: InChI=1S/C33H33N5O5S/c1-21-5-9-26(10-6-21)44(40,41)38-20-27(23-11-14-35-29(34)18-23)30-28(12-15-36-31(30)38)42-25-8-7-22-13-16-37(19-24(22)17-25)32(39)43-33(2,3)4/h5-12,14-15,17-18,20H,13,16,19H2,1-4H3,(H2,34,35)
• InChIKey: VIXBMGWIKCEQSQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 129.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(2-amino-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-amino-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275022) is tert-butyl 7-[3-(2-amino-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-amino-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-amino-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(N)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.

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

The InChIKey is VIXBMGWIKCEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-21-5-9-26(10-6-21)44(40,41)38-20-27(23-11-14-35-29(34)18-23)30-28(12-15-36-31(30)38)42-25-8-7-22-13-16-37(19-24(22)17-25)32(39)43-33(2,3)4/h5-12,14-15,17-18,20H,13,16,19H2,1-4H3,(H2,34,35).

What are the key properties of tert-butyl 7-[3-(2-amino-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-amino-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 611.72 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-(2-amino-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 146275022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).