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

C27H32BrN7O2 — CID 11757662

IUPAC4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H32BrN7O2/c1-26(2,3)20-12-14-27(15-13-20)17-34(22-10-8-21(28)9-11-22)25(37)35(27)16-18-4-6-19(7-5-18)23(36)29-24-30-32-33-31-24/h4-11,20H,12-17H2,1-3H3,(H2,29,30,31,32,33,36)
InChIKeyKQLMQOFZYMMXDB-UHFFFAOYSA-N
MW566.50 g/mol
LogP5.63
Rot. Bonds5

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

4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11757662) has the molecular formula C27H32BrN7O2 and a molecular weight of 566.50 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11757662
Molecular FormulaC27H32BrN7O2
Molecular Weight566.50 g/mol
Exact Mass565.18
IUPAC Name4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H32BrN7O2/c1-26(2,3)20-12-14-27(15-13-20)17-34(22-10-8-21(28)9-11-22)25(37)35(27)16-18-4-6-19(7-5-18)23(36)29-24-30-32-33-31-24/h4-11,20H,12-17H2,1-3H3,(H2,29,30,31,32,33,36)
InChIKeyKQLMQOFZYMMXDB-UHFFFAOYSA-N
XLogP5.63
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11757662) is 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KQLMQOFZYMMXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN7O2/c1-26(2,3)20-12-14-27(15-13-20)17-34(22-10-8-21(28)9-11-22)25(37)35(27)16-18-4-6-19(7-5-18)23(36)29-24-30-32-33-31-24/h4-11,20H,12-17H2,1-3H3,(H2,29,30,31,32,33,36).
What are the key properties of 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 566.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11757662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).