[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H23N3O4 — CID 10271889

IUPAC[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#C[C@H](COCc1ccccc1)NC(=O)COC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O4/c23-12-20(15-28-14-17-6-2-1-3-7-17)24-21(26)16-29-22(27)25-11-10-18-8-4-5-9-19(18)13-25/h1-9,20H,10-11,13-16H2,(H,24,26)/t20-/m1/s1
InChIKeyWIWFCWBWOALWNF-HXUWFJFHSA-N
MW393.44 g/mol
LogP2.41
Rot. Bonds7

About [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10271889) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10271889
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#C[C@H](COCc1ccccc1)NC(=O)COC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O4/c23-12-20(15-28-14-17-6-2-1-3-7-17)24-21(26)16-29-22(27)25-11-10-18-8-4-5-9-19(18)13-25/h1-9,20H,10-11,13-16H2,(H,24,26)/t20-/m1/s1
InChIKeyWIWFCWBWOALWNF-HXUWFJFHSA-N
XLogP2.41
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162543066
[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10226552
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68753684
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
CID 162052064
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10271889) is [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is N#C[C@H](COCc1ccccc1)NC(=O)COC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WIWFCWBWOALWNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-12-20(15-28-14-17-6-2-1-3-7-17)24-21(26)16-29-22(27)25-11-10-18-8-4-5-9-19(18)13-25/h1-9,20H,10-11,13-16H2,(H,24,26)/t20-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10271889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).