2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18N2O4 — CID 119196203

IUPAC2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(Oc1ccccc1C#N)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C20H18N2O4/c1-13(26-18-9-5-4-7-15(18)11-21)19(23)22-12-16-8-3-2-6-14(16)10-17(22)20(24)25/h2-9,13,17H,10,12H2,1H3,(H,24,25)
InChIKeyCZJNSFPNSVQNRF-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196203) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196203
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(Oc1ccccc1C#N)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C20H18N2O4/c1-13(26-18-9-5-4-7-15(18)11-21)19(23)22-12-16-8-3-2-6-14(16)10-17(22)20(24)25/h2-9,13,17H,10,12H2,1H3,(H,24,25)
InChIKeyCZJNSFPNSVQNRF-UHFFFAOYSA-N
XLogP2.36
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196203) is 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(Oc1ccccc1C#N)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CZJNSFPNSVQNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13(26-18-9-5-4-7-15(18)11-21)19(23)22-12-16-8-3-2-6-14(16)10-17(22)20(24)25/h2-9,13,17H,10,12H2,1H3,(H,24,25).
What are the key properties of 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).