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

C30H48ClN3O2 — CID 21064252

IUPAC(3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCc1cccc(CN2CCC3(CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N3CCCC)c1.Cl
InChIInChI=1S/C30H47N3O2.ClH/c1-3-5-11-24-14-10-15-26(21-24)23-32-19-16-30(17-20-32)29(35)31-27(22-25-12-8-7-9-13-25)28(34)33(30)18-6-4-2;/h10,14-15,21,25,27H,3-9,11-13,16-20,22-23H2,1-2H3,(H,31,35);1H/t27-;/m0./s1
InChIKeyFRZUXOTVMVALJT-YCBFMBTMSA-N
MW518.19 g/mol
LogP5.88
Rot. Bonds10

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

(3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064252) has the molecular formula C30H48ClN3O2 and a molecular weight of 518.19 g/mol. Its IUPAC name is (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064252
Molecular FormulaC30H48ClN3O2
Molecular Weight518.19 g/mol
Exact Mass517.34
IUPAC Name(3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCc1cccc(CN2CCC3(CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N3CCCC)c1.Cl
InChIInChI=1S/C30H47N3O2.ClH/c1-3-5-11-24-14-10-15-26(21-24)23-32-19-16-30(17-20-32)29(35)31-27(22-25-12-8-7-9-13-25)28(34)33(30)18-6-4-2;/h10,14-15,21,25,27H,3-9,11-13,16-20,22-23H2,1-2H3,(H,31,35);1H/t27-;/m0./s1
InChIKeyFRZUXOTVMVALJT-YCBFMBTMSA-N
XLogP5.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.19
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064252) is (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCc1cccc(CN2CCC3(CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N3CCCC)c1.Cl.
What is the InChIKey of (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is FRZUXOTVMVALJT-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H47N3O2.ClH/c1-3-5-11-24-14-10-15-26(21-24)23-32-19-16-30(17-20-32)29(35)31-27(22-25-12-8-7-9-13-25)28(34)33(30)18-6-4-2;/h10,14-15,21,25,27H,3-9,11-13,16-20,22-23H2,1-2H3,(H,31,35);1H/t27-;/m0./s1.
What are the key properties of (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 518.19 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-9-[(3-butylphenyl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).