(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid

C22H23N3O3 — CID 97193338

IUPAC(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid
SMILESCN(C)C(=O)c1ccc([C@@H](C(=O)O)N(C)Cc2cccc3cnccc23)cc1
InChIInChI=1S/C22H23N3O3/c1-24(2)21(26)16-9-7-15(8-10-16)20(22(27)28)25(3)14-18-6-4-5-17-13-23-12-11-19(17)18/h4-13,20H,14H2,1-3H3,(H,27,28)/t20-/m0/s1
InChIKeyINRFZFGGSIHGJO-FQEVSTJZSA-N
MW377.44 g/mol
LogP3.19
Rot. Bonds6

About (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid

(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid (PubChem CID 97193338) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid
PubChem CID97193338
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid
SMILESCN(C)C(=O)c1ccc([C@@H](C(=O)O)N(C)Cc2cccc3cnccc23)cc1
InChIInChI=1S/C22H23N3O3/c1-24(2)21(26)16-9-7-15(8-10-16)20(22(27)28)25(3)14-18-6-4-5-17-13-23-12-11-19(17)18/h4-13,20H,14H2,1-3H3,(H,27,28)/t20-/m0/s1
InChIKeyINRFZFGGSIHGJO-FQEVSTJZSA-N
XLogP3.19
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 56744886
6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
CID 70722014
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529
3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
CID 131927016
(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 126450614
[4-(dimethylamino)phenyl]-isoquinolin-5-ylmethanol
CID 63895218
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
2-isoquinolin-5-ylacetamide
CID 68785768
N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 70773424
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56879074
N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 70721639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid?
The IUPAC name of (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid (CID 97193338) is (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid?
The canonical SMILES for (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid is CN(C)C(=O)c1ccc([C@@H](C(=O)O)N(C)Cc2cccc3cnccc23)cc1.
What is the InChIKey of (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid?
The InChIKey is INRFZFGGSIHGJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24(2)21(26)16-9-7-15(8-10-16)20(22(27)28)25(3)14-18-6-4-5-17-13-23-12-11-19(17)18/h4-13,20H,14H2,1-3H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid?
(2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylcarbamoyl)phenyl]-2-[isoquinolin-5-ylmethyl(methyl)amino]acetic acid is sourced from PubChem (CID 97193338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).