3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C17H20N4OS — CID 658830

IUPAC3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H20N4OS/c18-6-3-11-23-17-15(12-19)13-4-1-2-5-14(13)16(20-17)21-7-9-22-10-8-21/h1-5,7-11H2
InChIKeyYUWFIDIIQWBREK-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.67
Rot. Bonds4

About 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 658830) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID658830
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H20N4OS/c18-6-3-11-23-17-15(12-19)13-4-1-2-5-14(13)16(20-17)21-7-9-22-10-8-21/h1-5,7-11H2
InChIKeyYUWFIDIIQWBREK-UHFFFAOYSA-N
XLogP2.67
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 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
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-isopropylthio-8-morpholino-3,3-dimethyl-
CID 629376
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 6-isobutylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-3,4-dihydro-
CID 633186
1-Ethyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658975
1-Isopropyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile
CID 807848
6,6,7-Trimethyl-1-(4-morpholinyl)-3-(phenylmethylthio)-5,8-dihydro-2,7-naphthyridine-4-carbonitrile
CID 658010
Ethyl 2-[(4-cyano-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridin-3-yl)sulfanyl]acetate
CID 658586
6-[(2-cyanoethyl)sulfanyl]-3,3-dimethyl-8-(morpholin-4-yl)-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 658817
2-{[4-Cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}propanoic acid
CID 659655
3-Ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947
3,3-Dimethyl-8-morpholin-4-yl-6-propylsulfanyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 3800837
Methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
CID 913088

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 658830) is 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is YUWFIDIIQWBREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c18-6-3-11-23-17-15(12-19)13-4-1-2-5-14(13)16(20-17)21-7-9-22-10-8-21/h1-5,7-11H2.
What are the key properties of 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 328.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 658830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).