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

C20H22N2O3 — CID 8758604

IUPACmethyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)18-11-16-9-5-6-10-17(16)13-22(18)14-19(23)21-12-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyNMTNNGYYNHIZIK-GOSISDBHSA-N
MW338.41 g/mol
LogP1.90
Rot. Bonds5

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

methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758604) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758604
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)18-11-16-9-5-6-10-17(16)13-22(18)14-19(23)21-12-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyNMTNNGYYNHIZIK-GOSISDBHSA-N
XLogP1.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758482
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
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 (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40821814
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758883

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758604) is methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1.
What is the InChIKey of methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NMTNNGYYNHIZIK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-20(24)18-11-16-9-5-6-10-17(16)13-22(18)14-19(23)21-12-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).