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

C34H48ClN3O4 — CID 46226125

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(OC)cc3)c1)CC2.Cl
InChIInChI=1S/C34H47N3O4.ClH/c1-3-4-20-37-32(38)31(25-26-9-6-5-7-10-26)35-33(39)34(37)18-22-36(23-19-34)21-17-27-11-8-12-30(24-27)41-29-15-13-28(40-2)14-16-29;/h8,11-16,24,26,31H,3-7,9-10,17-23,25H2,1-2H3,(H,35,39);1H/t31-;/m0./s1
InChIKeyPTZJBAMGLONAJJ-YNMZEGNTSA-N
MW598.23 g/mol
LogP6.38
Rot. Bonds11

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 46226125) has the molecular formula C34H48ClN3O4 and a molecular weight of 598.23 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID46226125
Molecular FormulaC34H48ClN3O4
Molecular Weight598.23 g/mol
Exact Mass597.33
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(OC)cc3)c1)CC2.Cl
InChIInChI=1S/C34H47N3O4.ClH/c1-3-4-20-37-32(38)31(25-26-9-6-5-7-10-26)35-33(39)34(37)18-22-36(23-19-34)21-17-27-11-8-12-30(24-27)41-29-15-13-28(40-2)14-16-29;/h8,11-16,24,26,31H,3-7,9-10,17-23,25H2,1-2H3,(H,35,39);1H/t31-;/m0./s1
InChIKeyPTZJBAMGLONAJJ-YNMZEGNTSA-N
XLogP6.38
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.23
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-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-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 46226125) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(Oc3ccc(OC)cc3)c1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is PTZJBAMGLONAJJ-YNMZEGNTSA-N. The full InChI is InChI=1S/C34H47N3O4.ClH/c1-3-4-20-37-32(38)31(25-26-9-6-5-7-10-26)35-33(39)34(37)18-22-36(23-19-34)21-17-27-11-8-12-30(24-27)41-29-15-13-28(40-2)14-16-29;/h8,11-16,24,26,31H,3-7,9-10,17-23,25H2,1-2H3,(H,35,39);1H/t31-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 598.23 g/mol, XLogP of 6.38, 11 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-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 46226125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).