8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C27H31ClN6O — CID 143970579

IUPAC8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC(c1ccc(-c2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C27H31ClN6O/c1-17(18-8-10-19(11-9-18)24-30-32-33-31-24)34-25(35)23(20-6-5-7-22(28)16-20)29-27(34)14-12-21(13-15-27)26(2,3)4/h5-11,16-17,21H,12-15H2,1-4H3,(H,30,31,32,33)
InChIKeyAJYXTRNQDMMQOK-UHFFFAOYSA-N
MW491.04 g/mol
LogP5.85
Rot. Bonds4

About 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 143970579) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID143970579
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC(c1ccc(-c2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C27H31ClN6O/c1-17(18-8-10-19(11-9-18)24-30-32-33-31-24)34-25(35)23(20-6-5-7-22(28)16-20)29-27(34)14-12-21(13-15-27)26(2,3)4/h5-11,16-17,21H,12-15H2,1-4H3,(H,30,31,32,33)
InChIKeyAJYXTRNQDMMQOK-UHFFFAOYSA-N
XLogP5.85
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58352972
8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 91212936
4-[[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
CID 76730465
4-[(R)-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
CID 58353363
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58353468
2-amino-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 143970645
4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-6-methylheptyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58352880
3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 76730607
4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 45381153
8-[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-8-oxooctanoic acid
CID 91349684
3-[[3-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353854
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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 143970579) is 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is CC(c1ccc(-c2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is AJYXTRNQDMMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c1-17(18-8-10-19(11-9-18)24-30-32-33-31-24)34-25(35)23(20-6-5-7-22(28)16-20)29-27(34)14-12-21(13-15-27)26(2,3)4/h5-11,16-17,21H,12-15H2,1-4H3,(H,30,31,32,33).
What are the key properties of 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 491.04 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(3-chlorophenyl)-4-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 143970579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).