5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one

C13H16IN5O — CID 90246879

IUPAC5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1=C(c2cc3c(c(N)c2I)CCNC3=O)N(C)NN1
InChIInChI=1S/C13H16IN5O/c1-6-12(19(2)18-17-6)9-5-8-7(11(15)10(9)14)3-4-16-13(8)20/h5,17-18H,3-4,15H2,1-2H3,(H,16,20)
InChIKeyXCALVXRXXJKTFB-UHFFFAOYSA-N
MW385.21 g/mol
LogP0.80
Rot. Bonds1

About 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one

5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 90246879) has the molecular formula C13H16IN5O and a molecular weight of 385.21 g/mol. Its IUPAC name is 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID90246879
Molecular FormulaC13H16IN5O
Molecular Weight385.21 g/mol
Exact Mass385.04
IUPAC Name5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1=C(c2cc3c(c(N)c2I)CCNC3=O)N(C)NN1
InChIInChI=1S/C13H16IN5O/c1-6-12(19(2)18-17-6)9-5-8-7(11(15)10(9)14)3-4-16-13(8)20/h5,17-18H,3-4,15H2,1-2H3,(H,16,20)
InChIKeyXCALVXRXXJKTFB-UHFFFAOYSA-N
XLogP0.80
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one (CID 90246879) is 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one is CC1=C(c2cc3c(c(N)c2I)CCNC3=O)N(C)NN1.
What is the InChIKey of 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is XCALVXRXXJKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN5O/c1-6-12(19(2)18-17-6)9-5-8-7(11(15)10(9)14)3-4-16-13(8)20/h5,17-18H,3-4,15H2,1-2H3,(H,16,20).
What are the key properties of 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one?
5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 385.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 90246879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).