2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide

C23H24N4O2 — CID 19937568

IUPAC2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide
SMILESNC(N)=NC(=O)c1cn(-c2ccc(C3CCCCC3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H24N4O2/c24-23(25)26-21(28)20-14-27(22(29)19-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-15H,1-3,6-7H2,(H4,24,25,26,28)
InChIKeyIPAUSSODPMXMEP-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide

2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide (PubChem CID 19937568) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide
PubChem CID19937568
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide
SMILESNC(N)=NC(=O)c1cn(-c2ccc(C3CCCCC3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H24N4O2/c24-23(25)26-21(28)20-14-27(22(29)19-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-15H,1-3,6-7H2,(H4,24,25,26,28)
InChIKeyIPAUSSODPMXMEP-UHFFFAOYSA-N
XLogP3.45
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.45
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 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide (CID 19937568) is 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide is NC(N)=NC(=O)c1cn(-c2ccc(C3CCCCC3)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IPAUSSODPMXMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c24-23(25)26-21(28)20-14-27(22(29)19-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-15H,1-3,6-7H2,(H4,24,25,26,28).
What are the key properties of 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide?
2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenyl)-N-(diaminomethylidene)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 19937568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).