tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane

C27H41NO3 — CID 145043081

IUPACtert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
SMILESCC.CCC.Cc1c(OCc2ccccc2)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27NO3.C3H8.C2H6/c1-16-19-12-13-23(21(24)26-22(2,3)4)14-18(19)10-11-20(16)25-15-17-8-6-5-7-9-17;1-3-2;1-2/h5-11H,12-15H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyQGKILYNGPGPOOE-UHFFFAOYSA-N
MW427.63 g/mol
LogP7.31
Rot. Bonds3

About tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane

tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane (PubChem CID 145043081) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
PubChem CID145043081
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Nametert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
SMILESCC.CCC.Cc1c(OCc2ccccc2)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27NO3.C3H8.C2H6/c1-16-19-12-13-23(21(24)26-22(2,3)4)14-18(19)10-11-20(16)25-15-17-8-6-5-7-9-17;1-3-2;1-2/h5-11H,12-15H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyQGKILYNGPGPOOE-UHFFFAOYSA-N
XLogP7.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane with MolForge

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Related Compounds

tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91462677
tert-butyl 5-[(2-methyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126837447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane?
The IUPAC name of tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane (CID 145043081) is tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane.
What is the SMILES notation for tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane?
The canonical SMILES for tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane is CC.CCC.Cc1c(OCc2ccccc2)ccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane?
The InChIKey is QGKILYNGPGPOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.C3H8.C2H6/c1-16-19-12-13-23(21(24)26-22(2,3)4)14-18(19)10-11-20(16)25-15-17-8-6-5-7-9-17;1-3-2;1-2/h5-11H,12-15H2,1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane?
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane has a molecular weight of 427.63 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane is sourced from PubChem (CID 145043081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).