[(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate

C22H21N3O3 — CID 42628383

IUPAC[(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate
SMILESC[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-15(16-7-3-2-4-8-16)28-22(27)20-19(23-14-24-20)21(26)25-12-11-17-9-5-6-10-18(17)13-25/h2-10,14-15H,11-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyVAOWDMDYJLNRPW-OAHLLOKOSA-N
MW375.43 g/mol
LogP3.53
Rot. Bonds4

About [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate

[(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate (PubChem CID 42628383) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate
PubChem CID42628383
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate
SMILESC[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-15(16-7-3-2-4-8-16)28-22(27)20-19(23-14-24-20)21(26)25-12-11-17-9-5-6-10-18(17)13-25/h2-10,14-15H,11-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyVAOWDMDYJLNRPW-OAHLLOKOSA-N
XLogP3.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate (CID 42628383) is [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate is C[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate?
The InChIKey is VAOWDMDYJLNRPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(16-7-3-2-4-8-16)28-22(27)20-19(23-14-24-20)21(26)25-12-11-17-9-5-6-10-18(17)13-25/h2-10,14-15H,11-13H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate?
[(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 42628383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).