1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid

C24H27N3O3 — CID 176930139

IUPAC1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(N2CCc3cc(CN4CC(C(=O)O)C4)ccc3C2)cc1C#N
InChIInChI=1S/C24H27N3O3/c1-16(2)30-23-6-5-22(10-20(23)11-25)27-8-7-18-9-17(3-4-19(18)15-27)12-26-13-21(14-26)24(28)29/h3-6,9-10,16,21H,7-8,12-15H2,1-2H3,(H,28,29)
InChIKeyUINSDAUHQRJVBL-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.42
Rot. Bonds6

About 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid

1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930139) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid
PubChem CID176930139
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(N2CCc3cc(CN4CC(C(=O)O)C4)ccc3C2)cc1C#N
InChIInChI=1S/C24H27N3O3/c1-16(2)30-23-6-5-22(10-20(23)11-25)27-8-7-18-9-17(3-4-19(18)15-27)12-26-13-21(14-26)24(28)29/h3-6,9-10,16,21H,7-8,12-15H2,1-2H3,(H,28,29)
InChIKeyUINSDAUHQRJVBL-UHFFFAOYSA-N
XLogP3.42
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930535
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999697
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
1-[[4-[(4-cyano-5-propan-2-yloxy-2-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930270
sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride
CID 173060741
CID 67281332
CID 67281332
1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
CID 54576500
1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid
CID 54579591
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid (CID 176930139) is 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid is CC(C)Oc1ccc(N2CCc3cc(CN4CC(C(=O)O)C4)ccc3C2)cc1C#N.
What is the InChIKey of 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UINSDAUHQRJVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)30-23-6-5-22(10-20(23)11-25)27-8-7-18-9-17(3-4-19(18)15-27)12-26-13-21(14-26)24(28)29/h3-6,9-10,16,21H,7-8,12-15H2,1-2H3,(H,28,29).
What are the key properties of 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid?
1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-cyano-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).