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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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).