1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

C20H22N2O2 — CID 176930535

IUPAC1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(N3CCc4ccccc4C3)cc2)C1
InChIInChI=1S/C20H22N2O2/c23-20(24)18-12-21(13-18)11-15-5-7-19(8-6-15)22-10-9-16-3-1-2-4-17(16)14-22/h1-8,18H,9-14H2,(H,23,24)
InChIKeyBQWOVPGNLPKYRO-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.77
Rot. Bonds4

About 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930535) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930535
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(N3CCc4ccccc4C3)cc2)C1
InChIInChI=1S/C20H22N2O2/c23-20(24)18-12-21(13-18)11-15-5-7-19(8-6-15)22-10-9-16-3-1-2-4-17(16)14-22/h1-8,18H,9-14H2,(H,23,24)
InChIKeyBQWOVPGNLPKYRO-UHFFFAOYSA-N
XLogP2.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 166534851
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid
CID 176930139
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16889210
(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 176930535) is 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(N3CCc4ccccc4C3)cc2)C1.
What is the InChIKey of 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BQWOVPGNLPKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(24)18-12-21(13-18)11-15-5-7-19(8-6-15)22-10-9-16-3-1-2-4-17(16)14-22/h1-8,18H,9-14H2,(H,23,24).
What are the key properties of 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).