[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C23H23N3O3 — CID 8657183

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc4C3)cc2nc1C
InChIInChI=1S/C23H23N3O3/c1-14-15(2)25-21-12-18(8-9-20(21)24-14)23(28)29-16(3)22(27)26-11-10-17-6-4-5-7-19(17)13-26/h4-9,12,16H,10-11,13H2,1-3H3/t16-/m1/s1
InChIKeyKELMXHZCHFHVCX-MRXNPFEDSA-N
MW389.46 g/mol
LogP3.38
Rot. Bonds3

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8657183) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8657183
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc4C3)cc2nc1C
InChIInChI=1S/C23H23N3O3/c1-14-15(2)25-21-12-18(8-9-20(21)24-14)23(28)29-16(3)22(27)26-11-10-17-6-4-5-7-19(17)13-26/h4-9,12,16H,10-11,13H2,1-3H3/t16-/m1/s1
InChIKeyKELMXHZCHFHVCX-MRXNPFEDSA-N
XLogP3.38
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 29389590
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717137
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488792
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795536
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8657183) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc4C3)cc2nc1C.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is KELMXHZCHFHVCX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14-15(2)25-21-12-18(8-9-20(21)24-14)23(28)29-16(3)22(27)26-11-10-17-6-4-5-7-19(17)13-26/h4-9,12,16H,10-11,13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8657183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).