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

C15H18N4O2 — CID 19937587

IUPACN-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)N=C(N)N)c2ccccc2c1=O
InChIInChI=1S/C15H18N4O2/c1-9(2)7-19-8-12(13(20)18-15(16)17)10-5-3-4-6-11(10)14(19)21/h3-6,8-9H,7H2,1-2H3,(H4,16,17,18,20)
InChIKeyNEGMESOVOXMEEJ-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.07
Rot. Bonds3

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

N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 19937587) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID19937587
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC NameN-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)Cn1cc(C(=O)N=C(N)N)c2ccccc2c1=O
InChIInChI=1S/C15H18N4O2/c1-9(2)7-19-8-12(13(20)18-15(16)17)10-5-3-4-6-11(10)14(19)21/h3-6,8-9H,7H2,1-2H3,(H4,16,17,18,20)
InChIKeyNEGMESOVOXMEEJ-UHFFFAOYSA-N
XLogP1.07
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.07
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-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 19937587) is N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is CC(C)Cn1cc(C(=O)N=C(N)N)c2ccccc2c1=O.
What is the InChIKey of N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is NEGMESOVOXMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9(2)7-19-8-12(13(20)18-15(16)17)10-5-3-4-6-11(10)14(19)21/h3-6,8-9H,7H2,1-2H3,(H4,16,17,18,20).
What are the key properties of N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 286.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 19937587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).