6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H18N2O4S — CID 122447406

IUPAC6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCS(=O)(=O)N(c1ccc2c(c1)CCN(C(=O)O)C2)C1CC1
InChIInChI=1S/C14H18N2O4S/c1-21(19,20)16(12-4-5-12)13-3-2-11-9-15(14(17)18)7-6-10(11)8-13/h2-3,8,12H,4-7,9H2,1H3,(H,17,18)
InChIKeyWSDOZIUENVJMJW-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.65
Rot. Bonds3

About 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 122447406) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID122447406
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCS(=O)(=O)N(c1ccc2c(c1)CCN(C(=O)O)C2)C1CC1
InChIInChI=1S/C14H18N2O4S/c1-21(19,20)16(12-4-5-12)13-3-2-11-9-15(14(17)18)7-6-10(11)8-13/h2-3,8,12H,4-7,9H2,1H3,(H,17,18)
InChIKeyWSDOZIUENVJMJW-UHFFFAOYSA-N
XLogP1.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175419629
6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447407
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
6-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carboxylic acid
CID 69401533
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 68725346
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447420
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 122447406) is 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CS(=O)(=O)N(c1ccc2c(c1)CCN(C(=O)O)C2)C1CC1.
What is the InChIKey of 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is WSDOZIUENVJMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-21(19,20)16(12-4-5-12)13-3-2-11-9-15(14(17)18)7-6-10(11)8-13/h2-3,8,12H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 122447406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).