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

C18H23N3O2S — CID 2894546

IUPACmethyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C18H23N3O2S/c1-23-16(22)12-24-18-15(11-19)13-7-3-4-8-14(13)17(20-18)21-9-5-2-6-10-21/h2-10,12H2,1H3
InChIKeyGKNOEJHEOCUKOQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.09
Rot. Bonds4

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

methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate (PubChem CID 2894546) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
PubChem CID2894546
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIInChI=1S/C18H23N3O2S/c1-23-16(22)12-24-18-15(11-19)13-7-3-4-8-14(13)17(20-18)21-9-5-2-6-10-21/h2-10,12H2,1H3
InChIKeyGKNOEJHEOCUKOQ-UHFFFAOYSA-N
XLogP3.09
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate 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
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
3-Methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2865028
{[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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate (CID 2894546) is methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate is COC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2.
What is the InChIKey of methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
The InChIKey is GKNOEJHEOCUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-16(22)12-24-18-15(11-19)13-7-3-4-8-14(13)17(20-18)21-9-5-2-6-10-21/h2-10,12H2,1H3.
What are the key properties of methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate?
methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate has a molecular weight of 345.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2894546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).