1-(butylamino)-3-methylisoquinoline-4-carboxamide

C15H19N3O — CID 127029706

IUPAC1-(butylamino)-3-methylisoquinoline-4-carboxamide
SMILESCCCCNc1nc(C)c(C(N)=O)c2ccccc12
InChIInChI=1S/C15H19N3O/c1-3-4-9-17-15-12-8-6-5-7-11(12)13(14(16)19)10(2)18-15/h5-8H,3-4,9H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyYMUHSVSMILUVDC-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.85
Rot. Bonds5

About 1-(butylamino)-3-methylisoquinoline-4-carboxamide

1-(butylamino)-3-methylisoquinoline-4-carboxamide (PubChem CID 127029706) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(butylamino)-3-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(butylamino)-3-methylisoquinoline-4-carboxamide
PubChem CID127029706
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(butylamino)-3-methylisoquinoline-4-carboxamide
SMILESCCCCNc1nc(C)c(C(N)=O)c2ccccc12
InChIInChI=1S/C15H19N3O/c1-3-4-9-17-15-12-8-6-5-7-11(12)13(14(16)19)10(2)18-15/h5-8H,3-4,9H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyYMUHSVSMILUVDC-UHFFFAOYSA-N
XLogP2.85
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-methylisoquinoline-4-carboxamide?
The IUPAC name of 1-(butylamino)-3-methylisoquinoline-4-carboxamide (CID 127029706) is 1-(butylamino)-3-methylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-(butylamino)-3-methylisoquinoline-4-carboxamide?
The canonical SMILES for 1-(butylamino)-3-methylisoquinoline-4-carboxamide is CCCCNc1nc(C)c(C(N)=O)c2ccccc12.
What is the InChIKey of 1-(butylamino)-3-methylisoquinoline-4-carboxamide?
The InChIKey is YMUHSVSMILUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-4-9-17-15-12-8-6-5-7-11(12)13(14(16)19)10(2)18-15/h5-8H,3-4,9H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 1-(butylamino)-3-methylisoquinoline-4-carboxamide?
1-(butylamino)-3-methylisoquinoline-4-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 127029706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).