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

C30H43ClN4O3 — CID 21064337

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1nc(-c3ccccc3)oc1C)CC2.Cl
InChIInChI=1S/C30H42N4O3.ClH/c1-3-4-17-34-28(35)25(20-23-11-7-5-8-12-23)32-29(36)30(34)15-18-33(19-16-30)21-26-22(2)37-27(31-26)24-13-9-6-10-14-24;/h6,9-10,13-14,23,25H,3-5,7-8,11-12,15-21H2,1-2H3,(H,32,36);1H/t25-;/m0./s1
InChIKeyJZJGBHIFFJHOST-UQIIZPHYSA-N
MW543.15 g/mol
LogP5.50
Rot. Bonds8

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064337) has the molecular formula C30H43ClN4O3 and a molecular weight of 543.15 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064337
Molecular FormulaC30H43ClN4O3
Molecular Weight543.15 g/mol
Exact Mass542.30
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1nc(-c3ccccc3)oc1C)CC2.Cl
InChIInChI=1S/C30H42N4O3.ClH/c1-3-4-17-34-28(35)25(20-23-11-7-5-8-12-23)32-29(36)30(34)15-18-33(19-16-30)21-26-22(2)37-27(31-26)24-13-9-6-10-14-24;/h6,9-10,13-14,23,25H,3-5,7-8,11-12,15-21H2,1-2H3,(H,32,36);1H/t25-;/m0./s1
InChIKeyJZJGBHIFFJHOST-UQIIZPHYSA-N
XLogP5.50
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.15
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064337) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1nc(-c3ccccc3)oc1C)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is JZJGBHIFFJHOST-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H42N4O3.ClH/c1-3-4-17-34-28(35)25(20-23-11-7-5-8-12-23)32-29(36)30(34)15-18-33(19-16-30)21-26-22(2)37-27(31-26)24-13-9-6-10-14-24;/h6,9-10,13-14,23,25H,3-5,7-8,11-12,15-21H2,1-2H3,(H,32,36);1H/t25-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 543.15 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).