(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C19H23N2O3+ — CID 7094005

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)cc1OC
InChIInChI=1S/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16/h3-9,16,20H,10-12H2,1-2H3,(H,21,22)/p+1/t16-/m0/s1
InChIKeyGLMYCIIBXGERTJ-INIZCTEOSA-O
MW327.40 g/mol
LogP1.01
Rot. Bonds5

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7094005) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7094005
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)cc1OC
InChIInChI=1S/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16/h3-9,16,20H,10-12H2,1-2H3,(H,21,22)/p+1/t16-/m0/s1
InChIKeyGLMYCIIBXGERTJ-INIZCTEOSA-O
XLogP1.01
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094991
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 7094005) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)cc1OC.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is GLMYCIIBXGERTJ-INIZCTEOSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16/h3-9,16,20H,10-12H2,1-2H3,(H,21,22)/p+1/t16-/m0/s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 327.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7094005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).