(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate

C30H28N2O4 — CID 4534646

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 4534646) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 4534646
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate
• SMILES: Cc1nc2c(c(-c3ccccc3N=O)c1C(=O)OC1CC3CCC1(C)C3(C)C)C(=O)c1ccccc1-2
• InChI: InChI=1S/C30H28N2O4/c1-16-23(28(34)36-22-15-17-13-14-30(22,4)29(17,2)3)24(20-11-7-8-12-21(20)32-35)25-26(31-16)18-9-5-6-10-19(18)27(25)33/h5-12,17,22H,13-15H2,1-4H3
• InChIKey: QCFQLASOCIGVFK-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 85.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate (CID 4534646) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate is Cc1nc2c(c(-c3ccccc3N=O)c1C(=O)OC1CC3CCC1(C)C3(C)C)C(=O)c1ccccc1-2.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate?

The InChIKey is QCFQLASOCIGVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-16-23(28(34)36-22-15-17-13-14-30(22,4)29(17,2)3)24(20-11-7-8-12-21(20)32-35)25-26(31-16)18-9-5-6-10-19(18)27(25)33/h5-12,17,22H,13-15H2,1-4H3.

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-4-(2-nitrosophenyl)-5-oxoindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 4534646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).