2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid

C18H23N3O2S — CID 659655

IUPAC2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)O
InChIInChI=1S/C18H23N3O2S/c1-12(18(22)23)24-17-15(11-19)13-7-3-4-8-14(13)16(20-17)21-9-5-2-6-10-21/h12H,2-10H2,1H3,(H,22,23)
InChIKeyKNARMBWNLOCQGT-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.39
Rot. Bonds4

About 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid

2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid (PubChem CID 659655) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid
PubChem CID659655
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)O
InChIInChI=1S/C18H23N3O2S/c1-12(18(22)23)24-17-15(11-19)13-7-3-4-8-14(13)16(20-17)21-9-5-2-6-10-21/h12H,2-10H2,1H3,(H,22,23)
InChIKeyKNARMBWNLOCQGT-UHFFFAOYSA-N
XLogP3.39
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-Cyano-1-morpholin-4-yl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid
CID 3744304
Ethyl 2-[(4-cyano-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridin-3-yl)sulfanyl]acetate
CID 658586
3-Ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947
Methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
CID 913088
3-Methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2865028
Methyl {[4-cyano-1-(1-piperidinyl)-5,6,7,8-tetrahydro-3-isoquinolinyl]thio}acetate
CID 2894546
{[4-Cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetic acid
CID 659594
3-(Ethylthio)-1-morpholino-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 657960
1-Morpholino-3-(propylthio)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658137
3-(2-Cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658830
2-[[4-Cyano-6,6,7-trimethyl-1-(4-morpholinyl)-5,8-dihydro-2,7-naphthyridin-3-yl]thio]acetic acid methyl ester
CID 1305519
3-Methylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 712384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid (CID 659655) is 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid is CC(Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)O.
What is the InChIKey of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid?
The InChIKey is KNARMBWNLOCQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12(18(22)23)24-17-15(11-19)13-7-3-4-8-14(13)16(20-17)21-9-5-2-6-10-21/h12H,2-10H2,1H3,(H,22,23).
What are the key properties of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid?
2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid has a molecular weight of 345.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 659655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).