3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

C30H30N6O2 — CID 167614228

IUPAC3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3C)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-6-27-31-30(15-16-38-19-30)29(37)36(27)18-21-9-11-22(12-10-21)26-17-23(24-8-5-4-7-20(24)2)13-14-25(26)28-32-34-35-33-28/h4-5,7-14,17H,3,6,15-16,18-19H2,1-2H3,(H,32,33,34,35)
InChIKeyFJIXXNXZBWWFQI-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.21
Rot. Bonds7

About 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 167614228) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID167614228
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3C)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-3-6-27-31-30(15-16-38-19-30)29(37)36(27)18-21-9-11-22(12-10-21)26-17-23(24-8-5-4-7-20(24)2)13-14-25(26)28-32-34-35-33-28/h4-5,7-14,17H,3,6,15-16,18-19H2,1-2H3,(H,32,33,34,35)
InChIKeyFJIXXNXZBWWFQI-UHFFFAOYSA-N
XLogP5.21
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one with MolForge

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Related Compounds

3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
CID 167634090
5,5-dimethyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67903159
4-[4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-2-yl]butanoic acid
CID 11676932
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
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea;2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 11263181
5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 15289541
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydropyrimidin-6-one
CID 67903184
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
4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile
CID 138707130
2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 71558320
2-butyl-5-propan-2-ylidene-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 10764285
2-cyclopropyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 138707166

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 167614228) is 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is CCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3C)ccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is FJIXXNXZBWWFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-3-6-27-31-30(15-16-38-19-30)29(37)36(27)18-21-9-11-22(12-10-21)26-17-23(24-8-5-4-7-20(24)2)13-14-25(26)28-32-34-35-33-28/h4-5,7-14,17H,3,6,15-16,18-19H2,1-2H3,(H,32,33,34,35).
What are the key properties of 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 506.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 167614228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).