1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C23H26N2O2 — CID 66748199

IUPAC1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2cc(C(C#N)Cc3ccccc3)ccc2CCN1C(=O)O
InChIInChI=1S/C23H26N2O2/c1-23(2,3)21-20-14-18(10-9-17(20)11-12-25(21)22(26)27)19(15-24)13-16-7-5-4-6-8-16/h4-10,14,19,21H,11-13H2,1-3H3,(H,26,27)
InChIKeyGUWYEHQEPLJPNL-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.16
Rot. Bonds3

About 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 66748199) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID66748199
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2cc(C(C#N)Cc3ccccc3)ccc2CCN1C(=O)O
InChIInChI=1S/C23H26N2O2/c1-23(2,3)21-20-14-18(10-9-17(20)11-12-25(21)22(26)27)19(15-24)13-16-7-5-4-6-8-16/h4-10,14,19,21H,11-13H2,1-3H3,(H,26,27)
InChIKeyGUWYEHQEPLJPNL-UHFFFAOYSA-N
XLogP5.16
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 66748199) is 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)C1c2cc(C(C#N)Cc3ccccc3)ccc2CCN1C(=O)O.
What is the InChIKey of 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is GUWYEHQEPLJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23(2,3)21-20-14-18(10-9-17(20)11-12-25(21)22(26)27)19(15-24)13-16-7-5-4-6-8-16/h4-10,14,19,21H,11-13H2,1-3H3,(H,26,27).
What are the key properties of 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 66748199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).