1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

C29H37BrN4O2Si — CID 71264259

About 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (PubChem CID 71264259) has the molecular formula C29H37BrN4O2Si and a molecular weight of 581.63 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
• PubChem CID: 71264259
• Molecular Formula: C29H37BrN4O2Si
• Molecular Weight: 581.63 g/mol
• Exact Mass: 580.19
• IUPAC Name: 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
• SMILES: C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cc(Br)c(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
• InChI: InChI=1S/C29H37BrN4O2Si/c1-21-10-12-32(17-22-8-6-5-7-9-22)19-26(21)34-18-25(30)28(35)24-16-31-29-23(27(24)34)11-13-33(29)20-36-14-15-37(2,3)4/h5-9,11,13,16,18,21,26H,10,12,14-15,17,19-20H2,1-4H3/t21-,26+/m1/s1
• InChIKey: PGVDUBKNACWMGT-RLWLMLJZSA-N
• XLogP: 6.51
• TPSA: 52.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (CID 71264259) is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

What is the SMILES notation for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The canonical SMILES for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cc(Br)c(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21.

What is the InChIKey of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The InChIKey is PGVDUBKNACWMGT-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H37BrN4O2Si/c1-21-10-12-32(17-22-8-6-5-7-9-22)19-26(21)34-18-25(30)28(35)24-16-31-29-23(27(24)34)11-13-33(29)20-36-14-15-37(2,3)4/h5-9,11,13,16,18,21,26H,10,12,14-15,17,19-20H2,1-4H3/t21-,26+/m1/s1.

What are the key properties of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one has a molecular weight of 581.63 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is sourced from PubChem (CID 71264259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).