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

C21H23BrN2O3 — CID 112769330

IUPACmethyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O3/c1-14(15-7-9-18(22)10-8-15)23-20(25)13-24-12-17-6-4-3-5-16(17)11-19(24)21(26)27-2/h3-10,14,19H,11-13H2,1-2H3,(H,23,25)
InChIKeySOXHYCIEJJBNDS-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.23
Rot. Bonds5

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

methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112769330) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112769330
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Namemethyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O3/c1-14(15-7-9-18(22)10-8-15)23-20(25)13-24-12-17-6-4-3-5-16(17)11-19(24)21(26)27-2/h3-10,14,19H,11-13H2,1-2H3,(H,23,25)
InChIKeySOXHYCIEJJBNDS-UHFFFAOYSA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769331
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
methyl (3R)-2-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11933035
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112805050
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112769330) is methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1CC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SOXHYCIEJJBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-14(15-7-9-18(22)10-8-15)23-20(25)13-24-12-17-6-4-3-5-16(17)11-19(24)21(26)27-2/h3-10,14,19H,11-13H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112769330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).