4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide

C19H17ClN4O — CID 67961555

IUPAC4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide
SMILESCc1cccc(C)c1-c1ncc(Cl)c2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C19H17ClN4O/c1-10-4-3-5-11(2)16(10)17-14-8-12(18(25)24-19(21)22)6-7-13(14)15(20)9-23-17/h3-9H,1-2H3,(H4,21,22,24,25)
InChIKeyQQAKJNSMFBXEDO-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.59
Rot. Bonds2

About 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide

4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide (PubChem CID 67961555) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide
PubChem CID67961555
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide
SMILESCc1cccc(C)c1-c1ncc(Cl)c2ccc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C19H17ClN4O/c1-10-4-3-5-11(2)16(10)17-14-8-12(18(25)24-19(21)22)6-7-13(14)15(20)9-23-17/h3-9H,1-2H3,(H4,21,22,24,25)
InChIKeyQQAKJNSMFBXEDO-UHFFFAOYSA-N
XLogP3.59
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide (CID 67961555) is 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide is Cc1cccc(C)c1-c1ncc(Cl)c2ccc(C(=O)N=C(N)N)cc12.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide?
The InChIKey is QQAKJNSMFBXEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-10-4-3-5-11(2)16(10)17-14-8-12(18(25)24-19(21)22)6-7-13(14)15(20)9-23-17/h3-9H,1-2H3,(H4,21,22,24,25).
What are the key properties of 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide?
4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide has a molecular weight of 352.83 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-1-(2,6-dimethylphenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 67961555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).