(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide

C21H27N2O4+ — CID 8513728

IUPAC(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H26N2O4/c1-14(21(24)22-17-7-5-6-8-18(17)25-2)23-10-9-15-11-19(26-3)20(27-4)12-16(15)13-23/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyZSBLMJIMGXWOSQ-AWEZNQCLSA-O
MW371.46 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide

(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide (PubChem CID 8513728) has the molecular formula C21H27N2O4+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
PubChem CID8513728
Molecular FormulaC21H27N2O4+
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H26N2O4/c1-14(21(24)22-17-7-5-6-8-18(17)25-2)23-10-9-15-11-19(26-3)20(27-4)12-16(15)13-23/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyZSBLMJIMGXWOSQ-AWEZNQCLSA-O
XLogP1.68
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide with MolForge

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Related Compounds

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
CID 8513816
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8008677
(2R)-N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248274
(2S)-N-(2-acetylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248442
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
CID 8993353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide (CID 8513728) is (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)[C@H](C)[NH+]1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is ZSBLMJIMGXWOSQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H26N2O4/c1-14(21(24)22-17-7-5-6-8-18(17)25-2)23-10-9-15-11-19(26-3)20(27-4)12-16(15)13-23/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide?
(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 371.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 8513728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).