5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride

C21H27Cl2N5O2 — CID 156770312

IUPAC5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride
SMILESCc1c(COc2ccc(Cl)c3c2[C@@H](CN2CC4(CC4)CC2=O)NCC3)nnn1C.Cl
InChIInChI=1S/C21H26ClN5O2.ClH/c1-13-17(24-25-26(13)2)11-29-18-4-3-15(22)14-5-8-23-16(20(14)18)10-27-12-21(6-7-21)9-19(27)28;/h3-4,16,23H,5-12H2,1-2H3;1H/t16-;/m1./s1
InChIKeyJQWITVKQXYENDL-PKLMIRHRSA-N
MW452.39 g/mol
LogP2.98
Rot. Bonds5

About 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride

5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride (PubChem CID 156770312) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride.

Molecular Properties

Compound Name5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride
PubChem CID156770312
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride
SMILESCc1c(COc2ccc(Cl)c3c2[C@@H](CN2CC4(CC4)CC2=O)NCC3)nnn1C.Cl
InChIInChI=1S/C21H26ClN5O2.ClH/c1-13-17(24-25-26(13)2)11-29-18-4-3-15(22)14-5-8-23-16(20(14)18)10-27-12-21(6-7-21)9-19(27)28;/h3-4,16,23H,5-12H2,1-2H3;1H/t16-;/m1./s1
InChIKeyJQWITVKQXYENDL-PKLMIRHRSA-N
XLogP2.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride?
The IUPAC name of 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride (CID 156770312) is 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride.
What is the SMILES notation for 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride?
The canonical SMILES for 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride is Cc1c(COc2ccc(Cl)c3c2[C@@H](CN2CC4(CC4)CC2=O)NCC3)nnn1C.Cl.
What is the InChIKey of 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride?
The InChIKey is JQWITVKQXYENDL-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H26ClN5O2.ClH/c1-13-17(24-25-26(13)2)11-29-18-4-3-15(22)14-5-8-23-16(20(14)18)10-27-12-21(6-7-21)9-19(27)28;/h3-4,16,23H,5-12H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride?
5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride has a molecular weight of 452.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-5-chloro-8-[(1,5-dimethyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one;hydrochloride is sourced from PubChem (CID 156770312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).