4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid

C21H22N2O4 — CID 97200218

IUPAC4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid
SMILESCN1Cc2ccccc2C[C@@H]1C(=O)N1CC(Oc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H22N2O4/c1-22-11-16-5-3-2-4-15(16)10-19(22)20(24)23-12-18(13-23)27-17-8-6-14(7-9-17)21(25)26/h2-9,18-19H,10-13H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyAXYSGXAYBMYXNH-LJQANCHMSA-N
MW366.42 g/mol
LogP2.03
Rot. Bonds4

About 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid

4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid (PubChem CID 97200218) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid
PubChem CID97200218
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid
SMILESCN1Cc2ccccc2C[C@@H]1C(=O)N1CC(Oc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H22N2O4/c1-22-11-16-5-3-2-4-15(16)10-19(22)20(24)23-12-18(13-23)27-17-8-6-14(7-9-17)21(25)26/h2-9,18-19H,10-13H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyAXYSGXAYBMYXNH-LJQANCHMSA-N
XLogP2.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid with MolForge

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Related Compounds

[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124752647
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile
CID 96573530
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 95552384
1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione
CID 88885145
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 97269783
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenoxy]-2-methylpentanoic acid
CID 70554359

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid (CID 97200218) is 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid is CN1Cc2ccccc2C[C@@H]1C(=O)N1CC(Oc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid?
The InChIKey is AXYSGXAYBMYXNH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-11-16-5-3-2-4-15(16)10-19(22)20(24)23-12-18(13-23)27-17-8-6-14(7-9-17)21(25)26/h2-9,18-19H,10-13H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid?
4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 97200218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).