[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride

C22H27ClN2O3 — CID 119099906

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
SMILESCOCCOc1ccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)cc1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-26-12-13-27-21-8-6-18(7-9-21)22(25)24-15-20(16-24)23-11-10-17-4-2-3-5-19(17)14-23;/h2-9,20H,10-16H2,1H3;1H
InChIKeyKHFCTQAYXHMKIB-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.02
Rot. Bonds6

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride (PubChem CID 119099906) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
PubChem CID119099906
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
SMILESCOCCOc1ccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)cc1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-26-12-13-27-21-8-6-18(7-9-21)22(25)24-15-20(16-24)23-11-10-17-4-2-3-5-19(17)14-23;/h2-9,20H,10-16H2,1H3;1H
InChIKeyKHFCTQAYXHMKIB-UHFFFAOYSA-N
XLogP3.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121153337
[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401
[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124891782
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(2-methoxyethylamino)-3-pyridinyl]methanone
CID 118183032
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(4-methylquinolin-6-yl)methanone
CID 121153452
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride (CID 119099906) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride is COCCOc1ccc(C(=O)N2CC(N3CCc4ccccc4C3)C2)cc1.Cl.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
The InChIKey is KHFCTQAYXHMKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-26-12-13-27-21-8-6-18(7-9-21)22(25)24-15-20(16-24)23-11-10-17-4-2-3-5-19(17)14-23;/h2-9,20H,10-16H2,1H3;1H.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119099906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).