3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one

C21H24N2O2 — CID 124869444

IUPAC3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one
SMILESC=CCOCc1cncc2c1CCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C21H24N2O2/c1-2-12-25-16-19-14-22-13-18-15-23(11-10-20(18)19)21(24)9-8-17-6-4-3-5-7-17/h2-7,13-14H,1,8-12,15-16H2
InChIKeyPVYDUOJXDMJBEY-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.30
Rot. Bonds7

About 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one

3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one (PubChem CID 124869444) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one
PubChem CID124869444
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one
SMILESC=CCOCc1cncc2c1CCN(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C21H24N2O2/c1-2-12-25-16-19-14-22-13-18-15-23(11-10-20(18)19)21(24)9-8-17-6-4-3-5-7-17/h2-7,13-14H,1,8-12,15-16H2
InChIKeyPVYDUOJXDMJBEY-UHFFFAOYSA-N
XLogP3.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
CID 155832693
(5-methyl-1,2-oxazol-3-yl)-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 97463771
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828636
furan-2-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 97381988
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-methylsulfonylpropan-1-one
CID 131689668
2-methoxy-1-[5-(pyridin-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 97463848
2-[(5-methylthiophen-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155855905
[5-(pyridin-3-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1H-pyrrol-2-yl)methanone
CID 97389692
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 114522812
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethoxyethanone
CID 97463820
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 97463707
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 46390314

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one (CID 124869444) is 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one is C=CCOCc1cncc2c1CCN(C(=O)CCc1ccccc1)C2.
What is the InChIKey of 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one?
The InChIKey is PVYDUOJXDMJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-12-25-16-19-14-22-13-18-15-23(11-10-20(18)19)21(24)9-8-17-6-4-3-5-7-17/h2-7,13-14H,1,8-12,15-16H2.
What are the key properties of 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one?
3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one is sourced from PubChem (CID 124869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).