7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

C23H29ClN2O5 — CID 156852235

About 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid

7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 156852235) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
• PubChem CID: 156852235
• Molecular Formula: C23H29ClN2O5
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.18
• IUPAC Name: 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N3CCC4(CNC(=O)C4)C3)CC1)O2
• InChI: InChI=1S/C23H29ClN2O5/c1-13-16(21(28)29)9-17(24)20-19(13)30-22(2,31-20)14-3-5-15(6-4-14)26-8-7-23(12-26)10-18(27)25-11-23/h9,14-15H,3-8,10-12H2,1-2H3,(H,25,27)(H,28,29)
• InChIKey: FWHYXFDHKCNARF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?

The IUPAC name of 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 156852235) is 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

What is the SMILES notation for 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?

The canonical SMILES for 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCC(N3CCC4(CNC(=O)C4)C3)CC1)O2.

What is the InChIKey of 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?

The InChIKey is FWHYXFDHKCNARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-13-16(21(28)29)9-17(24)20-19(13)30-22(2,31-20)14-3-5-15(6-4-14)26-8-7-23(12-26)10-18(27)25-11-23/h9,14-15H,3-8,10-12H2,1-2H3,(H,25,27)(H,28,29).

What are the key properties of 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?

7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2,4-dimethyl-2-[4-(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 156852235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).