methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H22Cl2N2O3 — CID 8758883

IUPACmethyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N2O3/c1-28-21(27)19-10-15-4-2-3-5-16(15)12-25(19)13-20(26)24-9-8-14-6-7-17(22)11-18(14)23/h2-7,11,19H,8-10,12-13H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyICSBKNBJQBHDDU-IBGZPJMESA-N
MW421.32 g/mol
LogP3.25
Rot. Bonds6

About methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758883) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758883
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Namemethyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N2O3/c1-28-21(27)19-10-15-4-2-3-5-16(15)12-25(19)13-20(26)24-9-8-14-6-7-17(22)11-18(14)23/h2-7,11,19H,8-10,12-13H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyICSBKNBJQBHDDU-IBGZPJMESA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11933035
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758886
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2109635
methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112807051
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8973689

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758883) is methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ICSBKNBJQBHDDU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-28-21(27)19-10-15-4-2-3-5-16(15)12-25(19)13-20(26)24-9-8-14-6-7-17(22)11-18(14)23/h2-7,11,19H,8-10,12-13H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).