benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C27H39N3O5 — CID 21064546

IUPACbenzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H39N3O5/c1-2-3-16-30-24(32)22(23(31)21-12-8-5-9-13-21)28-25(33)27(30)14-17-29(18-15-27)26(34)35-19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23,31H,2-3,5,8-9,12-19H2,1H3,(H,28,33)
InChIKeyKRJBODUWLCZVQO-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.23
Rot. Bonds7

About benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 21064546) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID21064546
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Namebenzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H39N3O5/c1-2-3-16-30-24(32)22(23(31)21-12-8-5-9-13-21)28-25(33)27(30)14-17-29(18-15-27)26(34)35-19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23,31H,2-3,5,8-9,12-19H2,1H3,(H,28,33)
InChIKeyKRJBODUWLCZVQO-UHFFFAOYSA-N
XLogP3.23
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 10116073
(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715388
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(2R)-2,3-diphenylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 142674134
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate
CID 71164345
4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride
CID 23577395
4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 22135988
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-propan-2-ylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577346
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-[4-(hydroxymethyl)phenoxy]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635502
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046
3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 71095302
4-[4-[[(3R)-1-butyl-3-[(R)-cyclobutyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 56661524

Frequently Asked Questions

What is the IUPAC name of benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 21064546) is benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is KRJBODUWLCZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-2-3-16-30-24(32)22(23(31)21-12-8-5-9-13-21)28-25(33)27(30)14-17-29(18-15-27)26(34)35-19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23,31H,2-3,5,8-9,12-19H2,1H3,(H,28,33).
What are the key properties of benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 21064546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).