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

C21H24N2O4 — CID 8758482

IUPACmethyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1OC
InChIInChI=1S/C21H24N2O4/c1-26-19-10-6-5-8-16(19)12-22-20(24)14-23-13-17-9-4-3-7-15(17)11-18(23)21(25)27-2/h3-10,18H,11-14H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyXRTXGFNOQKOHEN-SFHVURJKSA-N
MW368.43 g/mol
LogP1.91
Rot. Bonds6

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

methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758482) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758482
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1OC
InChIInChI=1S/C21H24N2O4/c1-26-19-10-6-5-8-16(19)12-22-20(24)14-23-13-17-9-4-3-7-15(17)11-18(23)21(25)27-2/h3-10,18H,11-14H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyXRTXGFNOQKOHEN-SFHVURJKSA-N
XLogP1.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
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-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758883
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
2-benzoyl-N-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4827261
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-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758482) is methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1OC.
What is the InChIKey of methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XRTXGFNOQKOHEN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-19-10-6-5-8-16(19)12-22-20(24)14-23-13-17-9-4-3-7-15(17)11-18(23)21(25)27-2/h3-10,18H,11-14H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).