tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate

C35H47N3O4 — CID 58046793

IUPACtert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C35H47N3O4/c1-34(2,3)42-32(40)29-15-10-12-27(24-29)25-37-26-38(30-16-8-5-9-17-30)35(33(37)41)19-22-36(23-20-35)21-11-18-31(39)28-13-6-4-7-14-28/h4,6-7,10,12-15,24,30H,5,8-9,11,16-23,25-26H2,1-3H3
InChIKeyACPYLWZBEHJFFS-UHFFFAOYSA-N
MW573.78 g/mol
LogP6.07
Rot. Bonds9

About tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate

tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (PubChem CID 58046793) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
PubChem CID58046793
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Nametert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C35H47N3O4/c1-34(2,3)42-32(40)29-15-10-12-27(24-29)25-37-26-38(30-16-8-5-9-17-30)35(33(37)41)19-22-36(23-20-35)21-11-18-31(39)28-13-6-4-7-14-28/h4,6-7,10,12-15,24,30H,5,8-9,11,16-23,25-26H2,1-3H3
InChIKeyACPYLWZBEHJFFS-UHFFFAOYSA-N
XLogP6.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (CID 58046793) is tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1.
What is the InChIKey of tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The InChIKey is ACPYLWZBEHJFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-34(2,3)42-32(40)29-15-10-12-27(24-29)25-37-26-38(30-16-8-5-9-17-30)35(33(37)41)19-22-36(23-20-35)21-11-18-31(39)28-13-6-4-7-14-28/h4,6-7,10,12-15,24,30H,5,8-9,11,16-23,25-26H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate has a molecular weight of 573.78 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyclohexyl-4-oxo-8-(4-oxo-4-phenylbutyl)-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is sourced from PubChem (CID 58046793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).