4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide

C29H36ClN7O2 — CID 123812933

IUPAC4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)N1C(=O)C(C2=CCC=C(Cl)CC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C29H36ClN7O2/c1-18(19-8-10-21(11-9-19)25(38)31-27-33-35-36-34-27)37-26(39)24(20-6-5-7-23(30)13-12-20)32-29(37)16-14-22(15-17-29)28(2,3)4/h6-11,18,22H,5,12-17H2,1-4H3,(H2,31,33,34,35,36,38)
InChIKeyUUYIZIHGQUYZLJ-UHFFFAOYSA-N
MW550.11 g/mol
LogP5.96
Rot. Bonds5

About 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide

4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 123812933) has the molecular formula C29H36ClN7O2 and a molecular weight of 550.11 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID123812933
Molecular FormulaC29H36ClN7O2
Molecular Weight550.11 g/mol
Exact Mass549.26
IUPAC Name4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)N1C(=O)C(C2=CCC=C(Cl)CC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C29H36ClN7O2/c1-18(19-8-10-21(11-9-19)25(38)31-27-33-35-36-34-27)37-26(39)24(20-6-5-7-23(30)13-12-20)32-29(37)16-14-22(15-17-29)28(2,3)4/h6-11,18,22H,5,12-17H2,1-4H3,(H2,31,33,34,35,36,38)
InChIKeyUUYIZIHGQUYZLJ-UHFFFAOYSA-N
XLogP5.96
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide (CID 123812933) is 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide is CC(c1ccc(C(=O)Nc2nn[nH]n2)cc1)N1C(=O)C(C2=CCC=C(Cl)CC2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is UUYIZIHGQUYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O2/c1-18(19-8-10-21(11-9-19)25(38)31-27-33-35-36-34-27)37-26(39)24(20-6-5-7-23(30)13-12-20)32-29(37)16-14-22(15-17-29)28(2,3)4/h6-11,18,22H,5,12-17H2,1-4H3,(H2,31,33,34,35,36,38).
What are the key properties of 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 550.11 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-tert-butyl-2-(5-chlorocyclohepta-1,4-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 123812933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).