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

C27H31N3O4 — CID 10226552

IUPAC[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)CC1[C@H](OC(=O)N1CCc2ccccc2C1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C27H31N3O4/c1-27(2)14-23(27)24(34-26(32)30-13-12-20-10-6-7-11-21(20)16-30)25(31)29-22(15-28)18-33-17-19-8-4-3-5-9-19/h3-11,22-24H,12-14,16-18H2,1-2H3,(H,29,31)/t22-,23?,24+/m1/s1
InChIKeyYBNMSDSWDDYXIJ-BGTNVORWSA-N
MW461.56 g/mol
LogP3.82
Rot. Bonds8

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

[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10226552) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10226552
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1(C)CC1[C@H](OC(=O)N1CCc2ccccc2C1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C27H31N3O4/c1-27(2)14-23(27)24(34-26(32)30-13-12-20-10-6-7-11-21(20)16-30)25(31)29-22(15-28)18-33-17-19-8-4-3-5-9-19/h3-11,22-24H,12-14,16-18H2,1-2H3,(H,29,31)/t22-,23?,24+/m1/s1
InChIKeyYBNMSDSWDDYXIJ-BGTNVORWSA-N
XLogP3.82
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-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
[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10271889
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68753684
[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
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
3-cyano-4-phenylmethoxybutanoic acid
CID 90860615
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10226552) is [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1(C)CC1[C@H](OC(=O)N1CCc2ccccc2C1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YBNMSDSWDDYXIJ-BGTNVORWSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2)14-23(27)24(34-26(32)30-13-12-20-10-6-7-11-21(20)16-30)25(31)29-22(15-28)18-33-17-19-8-4-3-5-9-19/h3-11,22-24H,12-14,16-18H2,1-2H3,(H,29,31)/t22-,23?,24+/m1/s1.
What are the key properties of [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10226552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).