4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C28H31Cl2N7O2 — CID 91300881

IUPAC4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCCC(C)C2
InChIInChI=1S/C28H31Cl2N7O2/c1-3-5-23(18-7-9-19(10-8-18)26(38)31-16-24-33-35-36-34-24)37-27(39)25(20-12-21(29)14-22(30)13-20)32-28(37)11-4-6-17(2)15-28/h7-10,12-14,17,23H,3-6,11,15-16H2,1-2H3,(H,31,38)(H,33,34,35,36)
InChIKeyPBQLREFJQTYMTD-UHFFFAOYSA-N
MW568.51 g/mol
LogP5.52
Rot. Bonds8

About 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 91300881) has the molecular formula C28H31Cl2N7O2 and a molecular weight of 568.51 g/mol. Its IUPAC name is 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID91300881
Molecular FormulaC28H31Cl2N7O2
Molecular Weight568.51 g/mol
Exact Mass567.19
IUPAC Name4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCCC(C)C2
InChIInChI=1S/C28H31Cl2N7O2/c1-3-5-23(18-7-9-19(10-8-18)26(38)31-16-24-33-35-36-34-24)37-27(39)25(20-12-21(29)14-22(30)13-20)32-28(37)11-4-6-17(2)15-28/h7-10,12-14,17,23H,3-6,11,15-16H2,1-2H3,(H,31,38)(H,33,34,35,36)
InChIKeyPBQLREFJQTYMTD-UHFFFAOYSA-N
XLogP5.52
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 91300881) is 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCC(c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCCC(C)C2.
What is the InChIKey of 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is PBQLREFJQTYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O2/c1-3-5-23(18-7-9-19(10-8-18)26(38)31-16-24-33-35-36-34-24)37-27(39)25(20-12-21(29)14-22(30)13-20)32-28(37)11-4-6-17(2)15-28/h7-10,12-14,17,23H,3-6,11,15-16H2,1-2H3,(H,31,38)(H,33,34,35,36).
What are the key properties of 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 568.51 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 91300881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).