tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C30H44N4O3Si — CID 156681129

About tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 156681129) has the molecular formula C30H44N4O3Si and a molecular weight of 536.79 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• PubChem CID: 156681129
• Molecular Formula: C30H44N4O3Si
• Molecular Weight: 536.79 g/mol
• Exact Mass: 536.32
• IUPAC Name: tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• SMILES: CC1c2cc(Oc3ccnc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)cnc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H44N4O3Si/c1-19(2)38(20(3)4,21(5)6)34-16-12-24-27(11-14-31-28(24)34)36-23-17-25-22(7)33(15-13-26(25)32-18-23)29(35)37-30(8,9)10/h11-12,14,16-22H,13,15H2,1-10H3
• InChIKey: BXYFTQUBTZPPAP-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.79
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 156681129) is tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC1c2cc(Oc3ccnc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)cnc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is BXYFTQUBTZPPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O3Si/c1-19(2)38(20(3)4,21(5)6)34-16-12-24-27(11-14-31-28(24)34)36-23-17-25-22(7)33(15-13-26(25)32-18-23)29(35)37-30(8,9)10/h11-12,14,16-22H,13,15H2,1-10H3.

What are the key properties of tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 536.79 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methyl-3-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 156681129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).