benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C33H43N3O5 — CID 58046810

IUPACbenzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(C(=O)OCc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C33H43N3O5/c1-32(2,3)41-29(37)27-14-10-13-26(21-27)22-35-24-36(28-15-8-5-9-16-28)33(30(35)38)17-19-34(20-18-33)31(39)40-23-25-11-6-4-7-12-25/h4,6-7,10-14,21,28H,5,8-9,15-20,22-24H2,1-3H3
InChIKeyUXBWOAXHJPTKLF-UHFFFAOYSA-N
MW561.72 g/mol
LogP5.75
Rot. Bonds6

About benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 58046810) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID58046810
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Namebenzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(C(=O)OCc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C33H43N3O5/c1-32(2,3)41-29(37)27-14-10-13-26(21-27)22-35-24-36(28-15-8-5-9-16-28)33(30(35)38)17-19-34(20-18-33)31(39)40-23-25-11-6-4-7-12-25/h4,6-7,10-14,21,28H,5,8-9,15-20,22-24H2,1-3H3
InChIKeyUXBWOAXHJPTKLF-UHFFFAOYSA-N
XLogP5.75
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 3-[[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
CID 58046715
1-phenyl-3-[[3-(1-phenylmethoxyethenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 126663041
tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
CID 58046621
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
CID 58046615
tert-butyl 1-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 10735690
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835

Frequently Asked Questions

What is the IUPAC name of benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 58046810) is benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(C(=O)OCc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is UXBWOAXHJPTKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-32(2,3)41-29(37)27-14-10-13-26(21-27)22-35-24-36(28-15-8-5-9-16-28)33(30(35)38)17-19-34(20-18-33)31(39)40-23-25-11-6-4-7-12-25/h4,6-7,10-14,21,28H,5,8-9,15-20,22-24H2,1-3H3.
What are the key properties of benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-cyclohexyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58046810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).