2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one

C25H29N9O — CID 175850730

IUPAC2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one
SMILESCCCCC1(N=[N+]=[N-])NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N9O/c1-2-3-16-25(30-31-26)29-24(14-6-7-15-24)23(35)34(25)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-27-32-33-28-22/h4-5,8-13,29H,2-3,6-7,14-17H2,1H3,(H,27,28,32,33)
InChIKeyVXFRTPPWSNVUFA-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.93
Rot. Bonds8

About 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one

2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 175850730) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID175850730
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one
SMILESCCCCC1(N=[N+]=[N-])NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29N9O/c1-2-3-16-25(30-31-26)29-24(14-6-7-15-24)23(35)34(25)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-27-32-33-28-22/h4-5,8-13,29H,2-3,6-7,14-17H2,1H3,(H,27,28,32,33)
InChIKeyVXFRTPPWSNVUFA-UHFFFAOYSA-N
XLogP4.93
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5,5-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one;5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67872812
5,5-dimethyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67903159
5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 15289541
1,4-dibutyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-2-one
CID 70234168
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydropyrimidin-6-one
CID 67903184
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
4-butyl-1-(1-cyclopropylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67754920
4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019
4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740016
2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
CID 171391645
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583
5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole
CID 163322110

Frequently Asked Questions

What is the IUPAC name of 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one (CID 175850730) is 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one is CCCCC1(N=[N+]=[N-])NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is VXFRTPPWSNVUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-2-3-16-25(30-31-26)29-24(14-6-7-15-24)23(35)34(25)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-27-32-33-28-22/h4-5,8-13,29H,2-3,6-7,14-17H2,1H3,(H,27,28,32,33).
What are the key properties of 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one?
2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 471.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 175850730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).