2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile

C27H22N4O3 — CID 71945128

IUPAC2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
SMILESCC(C)c1nc(C(C#N)(C#N)CC(=O)c2cc3ccccc3oc2=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C27H22N4O3/c1-16(2)24-19-9-5-4-8-18(19)21(13-28)25(31-24)27(14-29,15-30)12-22(32)20-11-17-7-3-6-10-23(17)34-26(20)33/h3,6-7,10-11,16H,4-5,8-9,12H2,1-2H3
InChIKeyQGEJKKJNBDHOTE-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.62
Rot. Bonds5

About 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile

2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile (PubChem CID 71945128) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile.

Molecular Properties

Compound Name2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
PubChem CID71945128
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
SMILESCC(C)c1nc(C(C#N)(C#N)CC(=O)c2cc3ccccc3oc2=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C27H22N4O3/c1-16(2)24-19-9-5-4-8-18(19)21(13-28)25(31-24)27(14-29,15-30)12-22(32)20-11-17-7-3-6-10-23(17)34-26(20)33/h3,6-7,10-11,16H,4-5,8-9,12H2,1-2H3
InChIKeyQGEJKKJNBDHOTE-UHFFFAOYSA-N
XLogP4.62
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
The IUPAC name of 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile (CID 71945128) is 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile.
What is the SMILES notation for 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
The canonical SMILES for 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile is CC(C)c1nc(C(C#N)(C#N)CC(=O)c2cc3ccccc3oc2=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
The InChIKey is QGEJKKJNBDHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-16(2)24-19-9-5-4-8-18(19)21(13-28)25(31-24)27(14-29,15-30)12-22(32)20-11-17-7-3-6-10-23(17)34-26(20)33/h3,6-7,10-11,16H,4-5,8-9,12H2,1-2H3.
What are the key properties of 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile?
2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile has a molecular weight of 450.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]propanedinitrile is sourced from PubChem (CID 71945128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).