methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate

C22H27NO3 — CID 90767737

IUPACmethyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1(C)c2ccccc2CC(C)(C)N1OCCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-21(2)16-18-12-8-9-13-19(18)22(3,20(24)25-4)23(21)26-15-14-17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3
InChIKeyOFIFMFBPIVPVOT-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.89
Rot. Bonds5

About methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate

methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate (PubChem CID 90767737) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate
PubChem CID90767737
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namemethyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1(C)c2ccccc2CC(C)(C)N1OCCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-21(2)16-18-12-8-9-13-19(18)22(3,20(24)25-4)23(21)26-15-14-17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3
InChIKeyOFIFMFBPIVPVOT-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
methyl 2-(benzylamino)-1,3-dihydroindene-2-carboxylate
CID 60992152
3,5,5-trimethyl-3-phenyl-4-(2-phenylethoxy)morpholin-2-one
CID 91346718
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate
CID 16664283
bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
CID 91158379
1-methyl-2-phenylmethoxycarbonyl-3H-isoindole-1-carboxylic acid
CID 68746255
N-benzyl-3,3-dimethyl-1,4-dihydroisoquinoline-2-carboxamide
CID 110747314
acetic acid;2-phenylethyl acetate
CID 174791962

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate (CID 90767737) is methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate is COC(=O)C1(C)c2ccccc2CC(C)(C)N1OCCc1ccccc1.
What is the InChIKey of methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate?
The InChIKey is OFIFMFBPIVPVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21(2)16-18-12-8-9-13-19(18)22(3,20(24)25-4)23(21)26-15-14-17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3.
What are the key properties of methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate?
methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,3-trimethyl-2-(2-phenylethoxy)-4H-isoquinoline-1-carboxylate is sourced from PubChem (CID 90767737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).