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

C21H23N3O4 — CID 8693845

IUPACmethyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCNC(=O)c1cccc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C21H23N3O4/c1-22-20(26)15-8-5-9-17(10-15)23-19(25)13-24-12-16-7-4-3-6-14(16)11-18(24)21(27)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,26)(H,23,25)/t18-/m1/s1
InChIKeyATROGDUZIMFGNZ-GOSISDBHSA-N
MW381.43 g/mol
LogP1.58
Rot. Bonds5

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

methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8693845) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8693845
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCNC(=O)c1cccc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C21H23N3O4/c1-22-20(26)15-8-5-9-17(10-15)23-19(25)13-24-12-16-7-4-3-6-14(16)11-18(24)21(27)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,26)(H,23,25)/t18-/m1/s1
InChIKeyATROGDUZIMFGNZ-GOSISDBHSA-N
XLogP1.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
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-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
methyl 2-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112805050
N-methyl-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 42890543
methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769331

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8693845) is methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CNC(=O)c1cccc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(=O)OC)c1.
What is the InChIKey of methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ATROGDUZIMFGNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-22-20(26)15-8-5-9-17(10-15)23-19(25)13-24-12-16-7-4-3-6-14(16)11-18(24)21(27)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,26)(H,23,25)/t18-/m1/s1.
What are the key properties of methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8693845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).