7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C22H32N4O2 — CID 131640537

About 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 131640537) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• PubChem CID: 131640537
• Molecular Formula: C22H32N4O2
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.25
• IUPAC Name: 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• SMILES: Cc1cc(C)cc(CN2CCC3(CC(C(=O)NCCN4CCCC4)=NO3)C2)c1
• InChI: InChI=1S/C22H32N4O2/c1-17-11-18(2)13-19(12-17)15-26-9-5-22(16-26)14-20(24-28-22)21(27)23-6-10-25-7-3-4-8-25/h11-13H,3-10,14-16H2,1-2H3,(H,23,27)
• InChIKey: SYJQCWIUOYXPRI-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The IUPAC name of 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 131640537) is 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

What is the SMILES notation for 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The canonical SMILES for 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is Cc1cc(C)cc(CN2CCC3(CC(C(=O)NCCN4CCCC4)=NO3)C2)c1.

What is the InChIKey of 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The InChIKey is SYJQCWIUOYXPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-17-11-18(2)13-19(12-17)15-26-9-5-22(16-26)14-20(24-28-22)21(27)23-6-10-25-7-3-4-8-25/h11-13H,3-10,14-16H2,1-2H3,(H,23,27).

What are the key properties of 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 131640537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).