3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H15N7O — CID 169346055

IUPAC3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1(C)Cc2cc(NC=C(C#N)c3nn[nH]n3)ccc2C(=O)N1
InChIInChI=1S/C15H15N7O/c1-15(2)6-9-5-11(3-4-12(9)14(23)18-15)17-8-10(7-16)13-19-21-22-20-13/h3-5,8,17H,6H2,1-2H3,(H,18,23)(H,19,20,21,22)
InChIKeyMHCYXYOASYNTFL-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.24
Rot. Bonds3

About 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346055) has the molecular formula C15H15N7O and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346055
Molecular FormulaC15H15N7O
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1(C)Cc2cc(NC=C(C#N)c3nn[nH]n3)ccc2C(=O)N1
InChIInChI=1S/C15H15N7O/c1-15(2)6-9-5-11(3-4-12(9)14(23)18-15)17-8-10(7-16)13-19-21-22-20-13/h3-5,8,17H,6H2,1-2H3,(H,18,23)(H,19,20,21,22)
InChIKeyMHCYXYOASYNTFL-UHFFFAOYSA-N
XLogP1.24
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346055) is 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1(C)Cc2cc(NC=C(C#N)c3nn[nH]n3)ccc2C(=O)N1.
What is the InChIKey of 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is MHCYXYOASYNTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O/c1-15(2)6-9-5-11(3-4-12(9)14(23)18-15)17-8-10(7-16)13-19-21-22-20-13/h3-5,8,17H,6H2,1-2H3,(H,18,23)(H,19,20,21,22).
What are the key properties of 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 309.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).