N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride

C19H19ClN4O2 — CID 146032042

IUPACN-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride
SMILESCc1cc(C)cc(-n2cc(C(=O)N=C(N)N)c3ccccc3c2=O)c1.Cl
InChIInChI=1S/C19H18N4O2.ClH/c1-11-7-12(2)9-13(8-11)23-10-16(17(24)22-19(20)21)14-5-3-4-6-15(14)18(23)25;/h3-10H,1-2H3,(H4,20,21,22,24);1H
InChIKeyYXBNBZARRCHPNA-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.44
Rot. Bonds2

About N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride

N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride (PubChem CID 146032042) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride
PubChem CID146032042
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC NameN-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride
SMILESCc1cc(C)cc(-n2cc(C(=O)N=C(N)N)c3ccccc3c2=O)c1.Cl
InChIInChI=1S/C19H18N4O2.ClH/c1-11-7-12(2)9-13(8-11)23-10-16(17(24)22-19(20)21)14-5-3-4-6-15(14)18(23)25;/h3-10H,1-2H3,(H4,20,21,22,24);1H
InChIKeyYXBNBZARRCHPNA-UHFFFAOYSA-N
XLogP2.44
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride (CID 146032042) is N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride is Cc1cc(C)cc(-n2cc(C(=O)N=C(N)N)c3ccccc3c2=O)c1.Cl.
What is the InChIKey of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride?
The InChIKey is YXBNBZARRCHPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.ClH/c1-11-7-12(2)9-13(8-11)23-10-16(17(24)22-19(20)21)14-5-3-4-6-15(14)18(23)25;/h3-10H,1-2H3,(H4,20,21,22,24);1H.
What are the key properties of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride?
N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride has a molecular weight of 370.84 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 146032042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).