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

C26H39N3O3 — CID 58715388

IUPAC(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C26H39N3O3/c1-2-3-16-29-24(31)22(23(30)21-12-8-5-9-13-21)27-25(32)26(29)14-17-28(18-15-26)19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23,30H,2-3,5,8-9,12-19H2,1H3,(H,27,32)/t22-,23+/m1/s1
InChIKeyGHYDDSRHCRKPCJ-PKTZIBPZSA-N
MW441.62 g/mol
LogP3.09
Rot. Bonds7

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

(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715388) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715388
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C26H39N3O3/c1-2-3-16-29-24(31)22(23(30)21-12-8-5-9-13-21)27-25(32)26(29)14-17-28(18-15-26)19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23,30H,2-3,5,8-9,12-19H2,1H3,(H,27,32)/t22-,23+/m1/s1
InChIKeyGHYDDSRHCRKPCJ-PKTZIBPZSA-N
XLogP3.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
(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
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
(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-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136001
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 22136163
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-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 23577363
(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
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69412111
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 (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715388) is (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is GHYDDSRHCRKPCJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-2-3-16-29-24(31)22(23(30)21-12-8-5-9-13-21)27-25(32)26(29)14-17-28(18-15-26)19-20-10-6-4-7-11-20/h4,6-7,10-11,21-23,30H,2-3,5,8-9,12-19H2,1H3,(H,27,32)/t22-,23+/m1/s1.
What are the key properties of (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 441.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).