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

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 Name: 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
• Molecular Formula: C₂₁H₂₇Cl₂N₅O₂
• Molecular Weight: 452.39 g/mol
• Exact Mass: 451.15
• IUPAC Name: 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
• SMILES: Cc1c(COc2ccc(Cl)c3c2[C@@H](CN2CC4(CC4)CC2=O)NCC3)nnn1C.Cl
• InChI: 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
• InChIKey: JQWITVKQXYENDL-PKLMIRHRSA-N
• XLogP: 2.98
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.39
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 156770312 — identifiers, structure, computed properties (public domain)

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