methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C20H20N3O3+ — CID 8758515

IUPACmethyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H19N3O3/c1-26-20(25)18-10-14-6-2-3-8-16(14)12-23(18)13-19(24)22-17-9-5-4-7-15(17)11-21/h2-9,18H,10,12-13H2,1H3,(H,22,24)/p+1/t18-/m1/s1
InChIKeyAMLSVEGCDUAQNT-GOSISDBHSA-O
MW350.40 g/mol
LogP0.68
Rot. Bonds4

About methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758515) has the molecular formula C20H20N3O3+ and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758515
Molecular FormulaC20H20N3O3+
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Namemethyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H19N3O3/c1-26-20(25)18-10-14-6-2-3-8-16(14)12-23(18)13-19(24)22-17-9-5-4-7-15(17)11-21/h2-9,18H,10,12-13H2,1H3,(H,22,24)/p+1/t18-/m1/s1
InChIKeyAMLSVEGCDUAQNT-GOSISDBHSA-O
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535
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CID 8758609
methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
CID 113001850
N-(2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
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methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
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1-(2-cyanophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea
CID 23934831
N-(2-cyanophenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetamide
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methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
N-(2-cyanophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128745

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758515) is methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccccc1C#N.
What is the InChIKey of methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is AMLSVEGCDUAQNT-GOSISDBHSA-O. The full InChI is InChI=1S/C20H19N3O3/c1-26-20(25)18-10-14-6-2-3-8-16(14)12-23(18)13-19(24)22-17-9-5-4-7-15(17)11-21/h2-9,18H,10,12-13H2,1H3,(H,22,24)/p+1/t18-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).