(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C29H40ClN3O3 — CID 21064141

IUPAC(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cccc(-c3cccc(O)c3)c1)CC2.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-4-5-14-32-27(34)26(17-21(2)3)30-28(35)29(32)12-15-31(16-13-29)20-22-8-6-9-23(18-22)24-10-7-11-25(33)19-24;/h6-11,18-19,21,26,33H,4-5,12-17,20H2,1-3H3,(H,30,35);1H/t26-;/m0./s1
InChIKeyHHZYTURGGKWGNC-SNYZSRNZSA-N
MW514.11 g/mol
LogP4.99
Rot. Bonds8

About (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064141) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064141
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cccc(-c3cccc(O)c3)c1)CC2.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-4-5-14-32-27(34)26(17-21(2)3)30-28(35)29(32)12-15-31(16-13-29)20-22-8-6-9-23(18-22)24-10-7-11-25(33)19-24;/h6-11,18-19,21,26,33H,4-5,12-17,20H2,1-3H3,(H,30,35);1H/t26-;/m0./s1
InChIKeyHHZYTURGGKWGNC-SNYZSRNZSA-N
XLogP4.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.11
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 11560849
(3S)-1-butyl-9-[(2-hydroxy-3-methylphenyl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 21064135
3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 21064172
(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064247
(3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 21064252
(3S)-1-butyl-3-(2-methylpropyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 23577479
(3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172807857
4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride
CID 23577477
1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 10120127
(3S)-1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 163436644
1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172769910
4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 69495271

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064141) is (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1cccc(-c3cccc(O)c3)c1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is HHZYTURGGKWGNC-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H39N3O3.ClH/c1-4-5-14-32-27(34)26(17-21(2)3)30-28(35)29(32)12-15-31(16-13-29)20-22-8-6-9-23(18-22)24-10-7-11-25(33)19-24;/h6-11,18-19,21,26,33H,4-5,12-17,20H2,1-3H3,(H,30,35);1H/t26-;/m0./s1.
What are the key properties of (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).