methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

C24H31N2O5+ — CID 9250960

IUPACmethyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C24H30N2O5/c1-15-6-7-19(16(2)10-15)25-23(27)14-26-9-8-17-11-21(29-3)22(30-4)12-18(17)20(26)13-24(28)31-5/h6-7,10-12,20H,8-9,13-14H2,1-5H3,(H,25,27)/p+1/t20-/m1/s1
InChIKeyNVMSKHVLQDKQPL-HXUWFJFHSA-O
MW427.52 g/mol
LogP2.00
Rot. Bonds7

About methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (PubChem CID 9250960) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
PubChem CID9250960
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Namemethyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C24H30N2O5/c1-15-6-7-19(16(2)10-15)25-23(27)14-26-9-8-17-11-21(29-3)22(30-4)12-18(17)20(26)13-24(28)31-5/h6-7,10-12,20H,8-9,13-14H2,1-5H3,(H,25,27)/p+1/t20-/m1/s1
InChIKeyNVMSKHVLQDKQPL-HXUWFJFHSA-O
XLogP2.00
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250941
methyl 2-[(1S)-2-[2-(3-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250978
N-(2,4-difluorophenyl)-2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7646837
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
methyl 2-[(1R)-2-[(2,4-dimethylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711248
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)propanamide
CID 109031261
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
2-(cyclopropylmethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 54924969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (CID 9250960) is methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The InChIKey is NVMSKHVLQDKQPL-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H30N2O5/c1-15-6-7-19(16(2)10-15)25-23(27)14-26-9-8-17-11-21(29-3)22(30-4)12-18(17)20(26)13-24(28)31-5/h6-7,10-12,20H,8-9,13-14H2,1-5H3,(H,25,27)/p+1/t20-/m1/s1.
What are the key properties of methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate has a molecular weight of 427.52 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is sourced from PubChem (CID 9250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).