ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate

C25H34N3O3+ — CID 7497721

IUPACethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O3/c1-4-31-25(30)14-13-24(29)26-17-23(20-9-11-22(12-10-20)27(2)3)28-16-15-19-7-5-6-8-21(19)18-28/h5-12,23H,4,13-18H2,1-3H3,(H,26,29)/p+1/t23-/m1/s1
InChIKeyYUPHEZQLKFKWSG-HSZRJFAPSA-O
MW424.57 g/mol
LogP1.89
Rot. Bonds9

About ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate

ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 7497721) has the molecular formula C25H34N3O3+ and a molecular weight of 424.57 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate
PubChem CID7497721
Molecular FormulaC25H34N3O3+
Molecular Weight424.57 g/mol
Exact Mass424.26
IUPAC Nameethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C25H33N3O3/c1-4-31-25(30)14-13-24(29)26-17-23(20-9-11-22(12-10-20)27(2)3)28-16-15-19-7-5-6-8-21(19)18-28/h5-12,23H,4,13-18H2,1-3H3,(H,26,29)/p+1/t23-/m1/s1
InChIKeyYUPHEZQLKFKWSG-HSZRJFAPSA-O
XLogP1.89
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-propyloxamide
CID 7645518
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]methanesulfonamide
CID 7498460
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
CID 7496089
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]pentanamide
CID 7496640
ethyl 4-[[2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutanoate
CID 60638012
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 7496519
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496544
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 7496961
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate (CID 7497721) is ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is YUPHEZQLKFKWSG-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H33N3O3/c1-4-31-25(30)14-13-24(29)26-17-23(20-9-11-22(12-10-20)27(2)3)28-16-15-19-7-5-6-8-21(19)18-28/h5-12,23H,4,13-18H2,1-3H3,(H,26,29)/p+1/t23-/m1/s1.
What are the key properties of ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate?
ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 424.57 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7497721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).