3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C22H26N4O5 — CID 17378972

About 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 17378972) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 17378972
• Molecular Formula: C22H26N4O5
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.19
• IUPAC Name: 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)=C1C2CCC1C(C(=O)Nc1ccc(N3CCOCC3)c3nonc13)C2C(=O)O
• InChI: InChI=1S/C22H26N4O5/c1-11(2)16-12-3-4-13(16)18(22(28)29)17(12)21(27)23-14-5-6-15(20-19(14)24-31-25-20)26-7-9-30-10-8-26/h5-6,12-13,17-18H,3-4,7-10H2,1-2H3,(H,23,27)(H,28,29)
• InChIKey: AQSHUXMEBUYNTN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 17378972) is 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1C2CCC1C(C(=O)Nc1ccc(N3CCOCC3)c3nonc13)C2C(=O)O.

What is the InChIKey of 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is AQSHUXMEBUYNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-11(2)16-12-3-4-13(16)18(22(28)29)17(12)21(27)23-14-5-6-15(20-19(14)24-31-25-20)26-7-9-30-10-8-26/h5-6,12-13,17-18H,3-4,7-10H2,1-2H3,(H,23,27)(H,28,29).

What are the key properties of 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 17378972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).