2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C14H18N2O3 — CID 65260571

IUPAC2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(CN1Cc2ccccc2C(C(=O)O)C1)C(N)=O
InChIInChI=1S/C14H18N2O3/c1-9(13(15)17)6-16-7-10-4-2-3-5-11(10)12(8-16)14(18)19/h2-5,9,12H,6-8H2,1H3,(H2,15,17)(H,18,19)
InChIKeyQVEUWKZZRVXCME-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.79
Rot. Bonds4

About 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260571) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260571
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(CN1Cc2ccccc2C(C(=O)O)C1)C(N)=O
InChIInChI=1S/C14H18N2O3/c1-9(13(15)17)6-16-7-10-4-2-3-5-11(10)12(8-16)14(18)19/h2-5,9,12H,6-8H2,1H3,(H2,15,17)(H,18,19)
InChIKeyQVEUWKZZRVXCME-UHFFFAOYSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260469
2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260489
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261095
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864
2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260527
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260571) is 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(CN1Cc2ccccc2C(C(=O)O)C1)C(N)=O.
What is the InChIKey of 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is QVEUWKZZRVXCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(13(15)17)6-16-7-10-4-2-3-5-11(10)12(8-16)14(18)19/h2-5,9,12H,6-8H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).