methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H17NO2 — CID 67079072

IUPACmethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)18-12-11-13-7-5-6-10-15(13)16(18)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyDSYZPHZZKBSSHQ-INIZCTEOSA-N
MW267.33 g/mol
LogP3.40
Rot. Bonds1

About methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67079072) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67079072
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)18-12-11-13-7-5-6-10-15(13)16(18)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyDSYZPHZZKBSSHQ-INIZCTEOSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
CID 175245536
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67079072) is methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DSYZPHZZKBSSHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)18-12-11-13-7-5-6-10-15(13)16(18)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67079072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).