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

C19H25N3O4S — CID 70926990

IUPAC6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCCCCS(=O)(=O)C1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C19H25N3O4S/c1-2-3-4-9-27(25,26)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)
InChIKeyLAROSUWXDPDOQF-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.80
Rot. Bonds7

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

6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 70926990) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID70926990
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCCCCS(=O)(=O)C1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C19H25N3O4S/c1-2-3-4-9-27(25,26)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)
InChIKeyLAROSUWXDPDOQF-UHFFFAOYSA-N
XLogP1.80
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 70926990) is 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCCCCS(=O)(=O)C1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is LAROSUWXDPDOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-3-4-9-27(25,26)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).
What are the key properties of 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 391.49 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxo-3-(3-pentylsulfonylazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 70926990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).