N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride

C15H21ClN4O3 — CID 19937586

IUPACN-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride
SMILESCC(C)Cn1cc(C(=O)N=C(N)N)c2ccccc2c1=O.Cl.O
InChIInChI=1S/C15H18N4O2.ClH.H2O/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);1H;1H2
InChIKeyLOBPRFLANHIJGW-UHFFFAOYSA-N
MW340.81 g/mol
LogP0.67
Rot. Bonds3

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

N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride (PubChem CID 19937586) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride
PubChem CID19937586
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC NameN-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride
SMILESCC(C)Cn1cc(C(=O)N=C(N)N)c2ccccc2c1=O.Cl.O
InChIInChI=1S/C15H18N4O2.ClH.H2O/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);1H;1H2
InChIKeyLOBPRFLANHIJGW-UHFFFAOYSA-N
XLogP0.67
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 50.67
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;hydrate;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride (CID 19937586) is N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride is CC(C)Cn1cc(C(=O)N=C(N)N)c2ccccc2c1=O.Cl.O.
What is the InChIKey of N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
The InChIKey is LOBPRFLANHIJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2.ClH.H2O/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);1H;1H2.
What are the key properties of N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride?
N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide;hydrate;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 0.67, 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;hydrate;hydrochloride is sourced from PubChem (CID 19937586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).