6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C19H25N3O3 — CID 52950487

IUPAC6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCCCCOC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C19H25N3O3/c1-2-3-4-9-25-16-12-22(13-16)18(24)8-5-14-10-15-6-7-17(23)21-19(15)20-11-14/h5,8,10-11,16H,2-4,6-7,9,12-13H2,1H3,(H,20,21,23)/b8-5+
InChIKeyJGWYJIPGJZUQTP-VMPITWQZSA-N
MW343.43 g/mol
LogP2.40
Rot. Bonds7

About 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950487) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950487
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCCCCOC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C19H25N3O3/c1-2-3-4-9-25-16-12-22(13-16)18(24)8-5-14-10-15-6-7-17(23)21-19(15)20-11-14/h5,8,10-11,16H,2-4,6-7,9,12-13H2,1H3,(H,20,21,23)/b8-5+
InChIKeyJGWYJIPGJZUQTP-VMPITWQZSA-N
XLogP2.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950487) is 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCCCCOC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is JGWYJIPGJZUQTP-VMPITWQZSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-3-4-9-25-16-12-22(13-16)18(24)8-5-14-10-15-6-7-17(23)21-19(15)20-11-14/h5,8,10-11,16H,2-4,6-7,9,12-13H2,1H3,(H,20,21,23)/b8-5+.
What are the key properties of 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 343.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-(3-pentoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).