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

C24H30N3O4+ — CID 8693798

IUPACmethyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2Cc3ccccc3C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C24H29N3O4/c1-4-26(5-2)23(29)18-11-8-12-20(13-18)25-22(28)16-27-15-19-10-7-6-9-17(19)14-21(27)24(30)31-3/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/p+1/t21-/m1/s1
InChIKeyURIDCHBQASDMFB-OAQYLSRUSA-O
MW424.52 g/mol
LogP1.29
Rot. Bonds7

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

methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8693798) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8693798
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Namemethyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2Cc3ccccc3C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C24H29N3O4/c1-4-26(5-2)23(29)18-11-8-12-20(13-18)25-22(28)16-27-15-19-10-7-6-9-17(19)14-21(27)24(30)31-3/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/p+1/t21-/m1/s1
InChIKeyURIDCHBQASDMFB-OAQYLSRUSA-O
XLogP1.29
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-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
methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758573
N,N-diethyl-3-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8623367
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 8538959
methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758609
N-[3-(diethylcarbamoyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119269057
methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693738
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 11931977
(2S)-1-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide
CID 52800953

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8693798) is methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is CCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2Cc3ccccc3C[C@@H]2C(=O)OC)c1.
What is the InChIKey of methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is URIDCHBQASDMFB-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-4-26(5-2)23(29)18-11-8-12-20(13-18)25-22(28)16-27-15-19-10-7-6-9-17(19)14-21(27)24(30)31-3/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/p+1/t21-/m1/s1.
What are the key properties of methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8693798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).