4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide

C30H39ClN7O2+ — CID 147914077

About 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide

4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide (PubChem CID 147914077) has the molecular formula C30H39ClN7O2+ and a molecular weight of 565.14 g/mol. Its IUPAC name is 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide
• PubChem CID: 147914077
• Molecular Formula: C30H39ClN7O2+
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide
• SMILES: CCCC(c1ccc(C(=O)NCC2=NNN[NH2+]2)cc1)N1C(=O)C(c2ccc(Cl)cc2)=NC12CCC(C(C)C)CC2
• InChI: InChI=1S/C30H38ClN7O2/c1-4-5-25(21-6-8-23(9-7-21)28(39)32-18-26-34-36-37-35-26)38-29(40)27(22-10-12-24(31)13-11-22)33-30(38)16-14-20(15-17-30)19(2)3/h6-13,19-20,25,36-37H,4-5,14-18H2,1-3H3,(H,32,39)(H,34,35)/p+1
• InChIKey: IGSGXVFHTKMUCA-UHFFFAOYSA-O
• XLogP: 3.68
• TPSA: 114.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide?

The IUPAC name of 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide (CID 147914077) is 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide?

The canonical SMILES for 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide is CCCC(c1ccc(C(=O)NCC2=NNN[NH2+]2)cc1)N1C(=O)C(c2ccc(Cl)cc2)=NC12CCC(C(C)C)CC2.

What is the InChIKey of 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide?

The InChIKey is IGSGXVFHTKMUCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38ClN7O2/c1-4-5-25(21-6-8-23(9-7-21)28(39)32-18-26-34-36-37-35-26)38-29(40)27(22-10-12-24(31)13-11-22)33-30(38)16-14-20(15-17-30)19(2)3/h6-13,19-20,25,36-37H,4-5,14-18H2,1-3H3,(H,32,39)(H,34,35)/p+1.

What are the key properties of 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide?

4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide has a molecular weight of 565.14 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2,3-dihydro-1H-tetrazol-1-ium-5-ylmethyl)benzamide is sourced from PubChem (CID 147914077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).