4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H32ClN7O2 — CID 10052441

IUPAC4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CN(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H32ClN7O2/c1-26(2,3)20-11-13-27(14-12-20)17-34(22-6-4-5-21(28)15-22)25(37)35(27)16-18-7-9-19(10-8-18)23(36)29-24-30-32-33-31-24/h4-10,15,20H,11-14,16-17H2,1-3H3,(H2,29,30,31,32,33,36)
InChIKeyVMPLUYLDKYOFKE-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.52
Rot. Bonds5

About 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10052441) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10052441
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CN(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H32ClN7O2/c1-26(2,3)20-11-13-27(14-12-20)17-34(22-6-4-5-21(28)15-22)25(37)35(27)16-18-7-9-19(10-8-18)23(36)29-24-30-32-33-31-24/h4-10,15,20H,11-14,16-17H2,1-3H3,(H2,29,30,31,32,33,36)
InChIKeyVMPLUYLDKYOFKE-UHFFFAOYSA-N
XLogP5.52
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10052441) is 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC2(CC1)CN(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VMPLUYLDKYOFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-26(2,3)20-11-13-27(14-12-20)17-34(22-6-4-5-21(28)15-22)25(37)35(27)16-18-7-9-19(10-8-18)23(36)29-24-30-32-33-31-24/h4-10,15,20H,11-14,16-17H2,1-3H3,(H2,29,30,31,32,33,36).
What are the key properties of 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 522.05 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-tert-butyl-3-(3-chlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10052441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).