4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide

C21H19N3O2 — CID 77399959

IUPAC4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide
SMILESCNCC(=O)C=Cc1ccc(-c2cncc3ccc(C(N)=O)cc23)cc1
InChIInChI=1S/C21H19N3O2/c1-23-12-18(25)9-4-14-2-5-15(6-3-14)20-13-24-11-17-8-7-16(21(22)26)10-19(17)20/h2-11,13,23H,12H2,1H3,(H2,22,26)
InChIKeyPABGOEBPVYYHMN-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.80
Rot. Bonds6

About 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide

4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide (PubChem CID 77399959) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide
PubChem CID77399959
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide
SMILESCNCC(=O)C=Cc1ccc(-c2cncc3ccc(C(N)=O)cc23)cc1
InChIInChI=1S/C21H19N3O2/c1-23-12-18(25)9-4-14-2-5-15(6-3-14)20-13-24-11-17-8-7-16(21(22)26)10-19(17)20/h2-11,13,23H,12H2,1H3,(H2,22,26)
InChIKeyPABGOEBPVYYHMN-UHFFFAOYSA-N
XLogP2.80
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide?
The IUPAC name of 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide (CID 77399959) is 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide is CNCC(=O)C=Cc1ccc(-c2cncc3ccc(C(N)=O)cc23)cc1.
What is the InChIKey of 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide?
The InChIKey is PABGOEBPVYYHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-23-12-18(25)9-4-14-2-5-15(6-3-14)20-13-24-11-17-8-7-16(21(22)26)10-19(17)20/h2-11,13,23H,12H2,1H3,(H2,22,26).
What are the key properties of 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide?
4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(methylamino)-3-oxobut-1-enyl]phenyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 77399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).