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

C21H22N2O5 — CID 8758716

IUPACmethyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)CN1Cc2ccccc2C[C@@H]1C(=O)OC
InChIInChI=1S/C21H22N2O5/c1-27-20(25)16-9-5-6-10-17(16)22-19(24)13-23-12-15-8-4-3-7-14(15)11-18(23)21(26)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyQMDNXOKOTDFXED-GOSISDBHSA-N
MW382.42 g/mol
LogP2.01
Rot. Bonds5

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

methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758716) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758716
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)CN1Cc2ccccc2C[C@@H]1C(=O)OC
InChIInChI=1S/C21H22N2O5/c1-27-20(25)16-9-5-6-10-17(16)22-19(24)13-23-12-15-8-4-3-7-14(15)11-18(23)21(26)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyQMDNXOKOTDFXED-GOSISDBHSA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758716) is methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)c1ccccc1NC(=O)CN1Cc2ccccc2C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QMDNXOKOTDFXED-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-20(25)16-9-5-6-10-17(16)22-19(24)13-23-12-15-8-4-3-7-14(15)11-18(23)21(26)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).