3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid

C32H41NO6 — CID 172994947

About 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid

3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid (PubChem CID 172994947) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid
• PubChem CID: 172994947
• Molecular Formula: C32H41NO6
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.29
• IUPAC Name: 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid
• SMILES: CC12CC3(C)CC(C(=O)O)(C1)CC(c1ccc(C45CC6(C)CC(C)(CC(C(=O)O)(C6)C4)C5)c([N+](=O)[O-])c1)(C2)C3
• InChI: InChI=1S/C32H41NO6/c1-25-8-26(2)11-29(10-25,18-31(14-25,15-26)23(34)35)20-5-6-21(22(7-20)33(38)39)30-12-27(3)9-28(4,13-30)17-32(16-27,19-30)24(36)37/h5-7H,8-19H2,1-4H3,(H,34,35)(H,36,37)
• InChIKey: SBUKTIRSROKJLH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid?

The IUPAC name of 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid (CID 172994947) is 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid.

What is the SMILES notation for 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid?

The canonical SMILES for 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid is CC12CC3(C)CC(C(=O)O)(C1)CC(c1ccc(C45CC6(C)CC(C)(CC(C(=O)O)(C6)C4)C5)c([N+](=O)[O-])c1)(C2)C3.

What is the InChIKey of 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid?

The InChIKey is SBUKTIRSROKJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO6/c1-25-8-26(2)11-29(10-25,18-31(14-25,15-26)23(34)35)20-5-6-21(22(7-20)33(38)39)30-12-27(3)9-28(4,13-30)17-32(16-27,19-30)24(36)37/h5-7H,8-19H2,1-4H3,(H,34,35)(H,36,37).

What are the key properties of 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid?

3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid has a molecular weight of 535.68 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-carboxy-5,7-dimethyl-1-adamantyl)-3-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid is sourced from PubChem (CID 172994947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).