tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H45N3O3Si — CID 156681116

About tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156681116) has the molecular formula C31H45N3O3Si and a molecular weight of 535.81 g/mol. Its IUPAC name is tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 156681116
• Molecular Formula: C31H45N3O3Si
• Molecular Weight: 535.81 g/mol
• Exact Mass: 535.32
• IUPAC Name: tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC1Cc2ccc(Oc3ccnc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)cc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45N3O3Si/c1-20(2)38(21(3)4,22(5)6)34-16-14-27-28(13-15-32-29(27)34)36-26-12-11-24-17-23(7)33(19-25(24)18-26)30(35)37-31(8,9)10/h11-16,18,20-23H,17,19H2,1-10H3
• InChIKey: LTBZMOHBAPMCAX-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.81
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156681116) is tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1Cc2ccc(Oc3ccnc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)cc2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is LTBZMOHBAPMCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3Si/c1-20(2)38(21(3)4,22(5)6)34-16-14-27-28(13-15-32-29(27)34)36-26-12-11-24-17-23(7)33(19-25(24)18-26)30(35)37-31(8,9)10/h11-16,18,20-23H,17,19H2,1-10H3.

What are the key properties of tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 535.81 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156681116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).