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

C30H42ClN3O3 — CID 21064125

IUPAC(3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C30H41N3O3.ClH/c1-5-6-18-33-27(34)26(21-29(2,3)4)31-28(35)30(33)16-19-32(20-17-30)22-23-12-14-25(15-13-23)36-24-10-8-7-9-11-24;/h7-15,26H,5-6,16-22H2,1-4H3,(H,31,35);1H/t26-;/m0./s1
InChIKeyYMYCGWBOOLZLNU-SNYZSRNZSA-N
MW528.14 g/mol
LogP5.80
Rot. Bonds8

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

(3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064125) has the molecular formula C30H42ClN3O3 and a molecular weight of 528.14 g/mol. Its IUPAC name is (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064125
Molecular FormulaC30H42ClN3O3
Molecular Weight528.14 g/mol
Exact Mass527.29
IUPAC Name(3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C30H41N3O3.ClH/c1-5-6-18-33-27(34)26(21-29(2,3)4)31-28(35)30(33)16-19-32(20-17-30)22-23-12-14-25(15-13-23)36-24-10-8-7-9-11-24;/h7-15,26H,5-6,16-22H2,1-4H3,(H,31,35);1H/t26-;/m0./s1
InChIKeyYMYCGWBOOLZLNU-SNYZSRNZSA-N
XLogP5.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064125) is (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is YMYCGWBOOLZLNU-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H41N3O3.ClH/c1-5-6-18-33-27(34)26(21-29(2,3)4)31-28(35)30(33)16-19-32(20-17-30)22-23-12-14-25(15-13-23)36-24-10-8-7-9-11-24;/h7-15,26H,5-6,16-22H2,1-4H3,(H,31,35);1H/t26-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 528.14 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(2,2-dimethylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).