2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol

C22H23ClN2O2 — CID 72547397

IUPAC2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol
SMILESOc1cccc2ccc(OCCCCN3CCc4cc(Cl)ccc4C3)nc12
InChIInChI=1S/C22H23ClN2O2/c23-19-8-6-18-15-25(12-10-17(18)14-19)11-1-2-13-27-21-9-7-16-4-3-5-20(26)22(16)24-21/h3-9,14,26H,1-2,10-13,15H2
InChIKeyHMMGLWAPLRSUCL-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.81
Rot. Bonds6

About 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol

2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol (PubChem CID 72547397) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol.

Molecular Properties

Compound Name2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol
PubChem CID72547397
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol
SMILESOc1cccc2ccc(OCCCCN3CCc4cc(Cl)ccc4C3)nc12
InChIInChI=1S/C22H23ClN2O2/c23-19-8-6-18-15-25(12-10-17(18)14-19)11-1-2-13-27-21-9-7-16-4-3-5-20(26)22(16)24-21/h3-9,14,26H,1-2,10-13,15H2
InChIKeyHMMGLWAPLRSUCL-UHFFFAOYSA-N
XLogP4.81
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol with MolForge

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Related Compounds

6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde
CID 139384085
6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol
CID 72546880
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824
6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
7-[4-[4-[2-(2-hydroxyethoxy)quinolin-8-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073526
8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 11741027
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
CID 82164089
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid
CID 155250220

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol?
The IUPAC name of 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol (CID 72547397) is 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol.
What is the SMILES notation for 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol?
The canonical SMILES for 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol is Oc1cccc2ccc(OCCCCN3CCc4cc(Cl)ccc4C3)nc12.
What is the InChIKey of 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol?
The InChIKey is HMMGLWAPLRSUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c23-19-8-6-18-15-25(12-10-17(18)14-19)11-1-2-13-27-21-9-7-16-4-3-5-20(26)22(16)24-21/h3-9,14,26H,1-2,10-13,15H2.
What are the key properties of 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol?
2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol has a molecular weight of 382.89 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]quinolin-8-ol is sourced from PubChem (CID 72547397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).