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

C29H36BrN7O2 — CID 10416067

IUPAC4-[[3-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C29H36BrN7O2/c1-19(21-9-11-24(30)12-10-21)36-18-29(15-13-23(14-16-29)28(2,3)4)37(27(36)39)17-20-5-7-22(8-6-20)25(38)31-26-32-34-35-33-26/h5-12,19,23H,13-18H2,1-4H3,(H2,31,32,33,34,35,38)
InChIKeyUURKGMHNYJQPCY-UHFFFAOYSA-N
MW594.56 g/mol
LogP6.19
Rot. Bonds6

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

4-[[3-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10416067) has the molecular formula C29H36BrN7O2 and a molecular weight of 594.56 g/mol. Its IUPAC name is 4-[[3-[1-(4-bromophenyl)ethyl]-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-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10416067
Molecular FormulaC29H36BrN7O2
Molecular Weight594.56 g/mol
Exact Mass593.21
IUPAC Name4-[[3-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C29H36BrN7O2/c1-19(21-9-11-24(30)12-10-21)36-18-29(15-13-23(14-16-29)28(2,3)4)37(27(36)39)17-20-5-7-22(8-6-20)25(38)31-26-32-34-35-33-26/h5-12,19,23H,13-18H2,1-4H3,(H2,31,32,33,34,35,38)
InChIKeyUURKGMHNYJQPCY-UHFFFAOYSA-N
XLogP6.19
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(4-bromophenyl)ethyl]-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-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10416067) is 4-[[3-[1-(4-bromophenyl)ethyl]-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-[1-(4-bromophenyl)ethyl]-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-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C1=O.
What is the InChIKey of 4-[[3-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is UURKGMHNYJQPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN7O2/c1-19(21-9-11-24(30)12-10-21)36-18-29(15-13-23(14-16-29)28(2,3)4)37(27(36)39)17-20-5-7-22(8-6-20)25(38)31-26-32-34-35-33-26/h5-12,19,23H,13-18H2,1-4H3,(H2,31,32,33,34,35,38).
What are the key properties of 4-[[3-[1-(4-bromophenyl)ethyl]-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3-[1-(4-bromophenyl)ethyl]-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 594.56 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(4-bromophenyl)ethyl]-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 10416067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).