tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

C30H35N5O4 — CID 164912807

About tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 164912807) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164912807
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• SMILES: COCC(=O)N1CCc2cc(-c3cnc4[nH]cc(CC#N)c4c3)cc(C3CCCN3C(=O)OC(C)(C)C)c2C1
• InChI: InChI=1S/C30H35N5O4/c1-30(2,3)39-29(37)35-10-5-6-26(35)24-13-21(12-19-8-11-34(17-25(19)24)27(36)18-38-4)22-14-23-20(7-9-31)15-32-28(23)33-16-22/h12-16,26H,5-8,10-11,17-18H2,1-4H3,(H,32,33)
• InChIKey: TVDKFMDQYCIPGP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 111.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 164912807) is tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is COCC(=O)N1CCc2cc(-c3cnc4[nH]cc(CC#N)c4c3)cc(C3CCCN3C(=O)OC(C)(C)C)c2C1.

What is the InChIKey of tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The InChIKey is TVDKFMDQYCIPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-30(2,3)39-29(37)35-10-5-6-26(35)24-13-21(12-19-8-11-34(17-25(19)24)27(36)18-38-4)22-14-23-20(7-9-31)15-32-28(23)33-16-22/h12-16,26H,5-8,10-11,17-18H2,1-4H3,(H,32,33).

What are the key properties of tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164912807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).