N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

C28H21N3O2 — CID 118346196

IUPACN-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)c1
InChIInChI=1S/C28H21N3O2/c1-3-26(32)30(2)22-10-7-11-23(17-22)31-27(33)15-13-21-18-29-25-14-12-20(16-24(25)28(21)31)19-8-5-4-6-9-19/h3-18H,1H2,2H3
InChIKeyHWNZFCVCFIMBQJ-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.35
Rot. Bonds4

About N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (PubChem CID 118346196) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
PubChem CID118346196
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC NameN-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)c1
InChIInChI=1S/C28H21N3O2/c1-3-26(32)30(2)22-10-7-11-23(17-22)31-27(33)15-13-21-18-29-25-14-12-20(16-24(25)28(21)31)19-8-5-4-6-9-19/h3-18H,1H2,2H3
InChIKeyHWNZFCVCFIMBQJ-UHFFFAOYSA-N
XLogP5.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.35
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 N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (CID 118346196) is N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is C=CC(=O)N(C)c1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)c1.
What is the InChIKey of N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The InChIKey is HWNZFCVCFIMBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-3-26(32)30(2)22-10-7-11-23(17-22)31-27(33)15-13-21-18-29-25-14-12-20(16-24(25)28(21)31)19-8-5-4-6-9-19/h3-18H,1H2,2H3.
What are the key properties of N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide has a molecular weight of 431.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 118346196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).