1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C29H41N3OSi — CID 77240819

About 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 77240819) has the molecular formula C29H41N3OSi and a molecular weight of 475.75 g/mol. Its IUPAC name is 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 77240819
• Molecular Formula: C29H41N3OSi
• Molecular Weight: 475.75 g/mol
• Exact Mass: 475.30
• IUPAC Name: 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2C(Nc2ccc(C)cn2)CC1C
• InChI: InChI=1S/C29H41N3OSi/c1-19(2)34(20(3)4,21(5)6)15-14-25-11-12-28-26(17-25)27(16-23(8)32(28)24(9)33)31-29-13-10-22(7)18-30-29/h10-13,17-21,23,27H,16H2,1-9H3,(H,30,31)
• InChIKey: XQXJZMDKOOCIPI-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 77240819) is 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2C(Nc2ccc(C)cn2)CC1C.

What is the InChIKey of 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is XQXJZMDKOOCIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3OSi/c1-19(2)34(20(3)4,21(5)6)15-14-25-11-12-28-26(17-25)27(16-23(8)32(28)24(9)33)31-29-13-10-22(7)18-30-29/h10-13,17-21,23,27H,16H2,1-9H3,(H,30,31).

What are the key properties of 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 475.75 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[2-tri(propan-2-yl)silylethynyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 77240819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).