7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H21ClN2O2S — CID 97248642

IUPAC7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@@H](CCNC(=O)N1CCc2ccc(Cl)cc2C1)[S@@](C)=O
InChIInChI=1S/C15H21ClN2O2S/c1-11(21(2)20)5-7-17-15(19)18-8-6-12-3-4-14(16)9-13(12)10-18/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)/t11-,21+/m0/s1
InChIKeyIJIXFRNYYOFPFD-WIUDPPPLSA-N
MW328.87 g/mol
LogP2.56
Rot. Bonds4

About 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97248642) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97248642
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@@H](CCNC(=O)N1CCc2ccc(Cl)cc2C1)[S@@](C)=O
InChIInChI=1S/C15H21ClN2O2S/c1-11(21(2)20)5-7-17-15(19)18-8-6-12-3-4-14(16)9-13(12)10-18/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)/t11-,21+/m0/s1
InChIKeyIJIXFRNYYOFPFD-WIUDPPPLSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 100881292
7-chloro-N-[(1S)-1-[(2R)-4-methylmorpholin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97106689
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 12002499
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96545898
1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 113490689
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75434933
N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108881016
N-(2,2-diphenylethyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71940924
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97248642) is 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@@H](CCNC(=O)N1CCc2ccc(Cl)cc2C1)[S@@](C)=O.
What is the InChIKey of 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is IJIXFRNYYOFPFD-WIUDPPPLSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-11(21(2)20)5-7-17-15(19)18-8-6-12-3-4-14(16)9-13(12)10-18/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)/t11-,21+/m0/s1.
What are the key properties of 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 328.87 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97248642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).