1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid

C19H23N3O3 — CID 118659989

IUPAC1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid
SMILESCC(=O)N1c2cnccc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C.O=CO
InChIInChI=1S/C18H21N3O.CH2O2/c1-12-13(2)21(14(3)22)17-11-19-10-9-16(17)18(12)20-15-7-5-4-6-8-15;2-1-3/h4-13,18,20H,1-3H3;1H,(H,2,3)/t12-,13-,18+;/m0./s1
InChIKeyIXRCNQKBRZFBDN-IPRPIYOSSA-N
MW341.41 g/mol
LogP3.33
Rot. Bonds2

About 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid

1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid (PubChem CID 118659989) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid.

Molecular Properties

Compound Name1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid
PubChem CID118659989
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid
SMILESCC(=O)N1c2cnccc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C.O=CO
InChIInChI=1S/C18H21N3O.CH2O2/c1-12-13(2)21(14(3)22)17-11-19-10-9-16(17)18(12)20-15-7-5-4-6-8-15;2-1-3/h4-13,18,20H,1-3H3;1H,(H,2,3)/t12-,13-,18+;/m0./s1
InChIKeyIXRCNQKBRZFBDN-IPRPIYOSSA-N
XLogP3.33
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid?
The IUPAC name of 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid (CID 118659989) is 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid.
What is the SMILES notation for 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid?
The canonical SMILES for 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid is CC(=O)N1c2cnccc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C.O=CO.
What is the InChIKey of 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid?
The InChIKey is IXRCNQKBRZFBDN-IPRPIYOSSA-N. The full InChI is InChI=1S/C18H21N3O.CH2O2/c1-12-13(2)21(14(3)22)17-11-19-10-9-16(17)18(12)20-15-7-5-4-6-8-15;2-1-3/h4-13,18,20H,1-3H3;1H,(H,2,3)/t12-,13-,18+;/m0./s1.
What are the key properties of 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid?
1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid has a molecular weight of 341.41 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]ethanone;formic acid is sourced from PubChem (CID 118659989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).