[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H26N2O4 — CID 2116320

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-18-9-8-10-19(2)25(18)28-24(30)17-33-27(32)23-15-21-13-6-7-14-22(21)16-29(23)26(31)20-11-4-3-5-12-20/h3-14,23H,15-17H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeyCYHCWFBXBDAFIE-HSZRJFAPSA-N
MW442.52 g/mol
LogP4.05
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2116320) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2116320
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-18-9-8-10-19(2)25(18)28-24(30)17-33-27(32)23-15-21-13-6-7-14-22(21)16-29(23)26(31)20-11-4-3-5-12-20/h3-14,23H,15-17H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeyCYHCWFBXBDAFIE-HSZRJFAPSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

6-(morpholine-4-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 2872045
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3555297
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3557113
[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4530290
[2-(3,5-Dicarbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4851484
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2382893
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3993338
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2359176
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 2363458
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2494248
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2536292
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2116320) is [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CYHCWFBXBDAFIE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-9-8-10-19(2)25(18)28-24(30)17-33-27(32)23-15-21-13-6-7-14-22(21)16-29(23)26(31)20-11-4-3-5-12-20/h3-14,23H,15-17H2,1-2H3,(H,28,30)/t23-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2116320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).