1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

C26H33N5O5Si — CID 123566782

About 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (PubChem CID 123566782) has the molecular formula C26H33N5O5Si and a molecular weight of 523.67 g/mol. Its IUPAC name is 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

Molecular Properties

• Compound Name: 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
• PubChem CID: 123566782
• Molecular Formula: C26H33N5O5Si
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.23
• IUPAC Name: 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
• SMILES: C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)ccn(C3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c12
• InChI: InChI=1S/C26H33N5O5Si/c1-37(2,3)15-14-35-18-29-12-8-21-25-22(16-27-26(21)29)23(32)9-13-30(25)19-6-10-28(11-7-19)17-20-4-5-24(36-20)31(33)34/h4-5,8-9,12-13,16,19H,6-7,10-11,14-15,17-18H2,1-3H3
• InChIKey: SANGVMJZYOYBEN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 108.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The IUPAC name of 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (CID 123566782) is 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

What is the SMILES notation for 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The canonical SMILES for 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)ccn(C3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c12.

What is the InChIKey of 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The InChIKey is SANGVMJZYOYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5Si/c1-37(2,3)15-14-35-18-29-12-8-21-25-22(16-27-26(21)29)23(32)9-13-30(25)19-6-10-28(11-7-19)17-20-4-5-24(36-20)31(33)34/h4-5,8-9,12-13,16,19H,6-7,10-11,14-15,17-18H2,1-3H3.

What are the key properties of 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one has a molecular weight of 523.67 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is sourced from PubChem (CID 123566782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).