4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide

C18H14Cl2N4O2 — CID 67962012

IUPAC4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide
SMILESCOc1ccc(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(Cl)c1
InChIInChI=1S/C18H14Cl2N4O2/c1-26-10-3-5-12(14(19)7-10)16-13-6-9(17(25)24-18(21)22)2-4-11(13)15(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyAWRYTQAJRFZHAA-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.63
Rot. Bonds3

About 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide

4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide (PubChem CID 67962012) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide
PubChem CID67962012
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide
SMILESCOc1ccc(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(Cl)c1
InChIInChI=1S/C18H14Cl2N4O2/c1-26-10-3-5-12(14(19)7-10)16-13-6-9(17(25)24-18(21)22)2-4-11(13)15(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyAWRYTQAJRFZHAA-UHFFFAOYSA-N
XLogP3.63
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.63
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 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide?
The IUPAC name of 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide (CID 67962012) is 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide?
The canonical SMILES for 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide is COc1ccc(-c2ncc(Cl)c3ccc(C(=O)N=C(N)N)cc23)c(Cl)c1.
What is the InChIKey of 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide?
The InChIKey is AWRYTQAJRFZHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c1-26-10-3-5-12(14(19)7-10)16-13-6-9(17(25)24-18(21)22)2-4-11(13)15(20)8-23-16/h2-8H,1H3,(H4,21,22,24,25).
What are the key properties of 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide?
4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide has a molecular weight of 389.24 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-chloro-4-methoxyphenyl)-N-(diaminomethylidene)isoquinoline-7-carboxamide is sourced from PubChem (CID 67962012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).