9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one

C26H23N3O2 — CID 118148079

IUPAC9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one
SMILESCC(C)=CC(=O)N1Cc2ccc(-n3c(=O)ccc4cnc5ccc(C)cc5c43)cc2C1
InChIInChI=1S/C26H23N3O2/c1-16(2)10-25(31)28-14-19-5-7-21(12-20(19)15-28)29-24(30)9-6-18-13-27-23-8-4-17(3)11-22(23)26(18)29/h4-13H,14-15H2,1-3H3
InChIKeyOZZAFULIDMMEET-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.66
Rot. Bonds2

About 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one

9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 118148079) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one
PubChem CID118148079
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one
SMILESCC(C)=CC(=O)N1Cc2ccc(-n3c(=O)ccc4cnc5ccc(C)cc5c43)cc2C1
InChIInChI=1S/C26H23N3O2/c1-16(2)10-25(31)28-14-19-5-7-21(12-20(19)15-28)29-24(30)9-6-18-13-27-23-8-4-17(3)11-22(23)26(18)29/h4-13H,14-15H2,1-3H3
InChIKeyOZZAFULIDMMEET-UHFFFAOYSA-N
XLogP4.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one (CID 118148079) is 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one is CC(C)=CC(=O)N1Cc2ccc(-n3c(=O)ccc4cnc5ccc(C)cc5c43)cc2C1.
What is the InChIKey of 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is OZZAFULIDMMEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-16(2)10-25(31)28-14-19-5-7-21(12-20(19)15-28)29-24(30)9-6-18-13-27-23-8-4-17(3)11-22(23)26(18)29/h4-13H,14-15H2,1-3H3.
What are the key properties of 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one?
9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 409.49 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-[2-(3-methylbut-2-enoyl)-1,3-dihydroisoindol-5-yl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 118148079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).