tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H20N2O2 — CID 54756912

IUPACtert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C#N)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20N2O2/c1-11-12(9-17)5-6-13-10-18(8-7-14(11)13)15(19)20-16(2,3)4/h5-6H,7-8,10H2,1-4H3
InChIKeyJNDWCLSAAIVQBG-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.16
Rot. Bonds

About tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 54756912) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID54756912
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C#N)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20N2O2/c1-11-12(9-17)5-6-13-10-18(8-7-14(11)13)15(19)20-16(2,3)4/h5-6H,7-8,10H2,1-4H3
InChIKeyJNDWCLSAAIVQBG-UHFFFAOYSA-N
XLogP3.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 54756912) is tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C#N)ccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JNDWCLSAAIVQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-12(9-17)5-6-13-10-18(8-7-14(11)13)15(19)20-16(2,3)4/h5-6H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 54756912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).