(E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one

C23H31N3O6 — CID 46194083

IUPAC(E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCCN1CCc2nc(OC3CCN(C4CCC4)CC3)ccc2C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3O2.C4H4O4/c1-2-21-13-10-17-16(19(21)23)6-7-18(20-17)24-15-8-11-22(12-9-15)14-4-3-5-14;5-3(6)1-2-4(7)8/h6-7,14-15H,2-5,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLPPSWMQEFDFRBK-WLHGVMLRSA-N
MW445.52 g/mol
LogP2.21
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one

(E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 46194083) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID46194083
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCCN1CCc2nc(OC3CCN(C4CCC4)CC3)ccc2C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3O2.C4H4O4/c1-2-21-13-10-17-16(19(21)23)6-7-18(20-17)24-15-8-11-22(12-9-15)14-4-3-5-14;5-3(6)1-2-4(7)8/h6-7,14-15H,2-5,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLPPSWMQEFDFRBK-WLHGVMLRSA-N
XLogP2.21
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one (CID 46194083) is (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one is CCN1CCc2nc(OC3CCN(C4CCC4)CC3)ccc2C1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is LPPSWMQEFDFRBK-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H27N3O2.C4H4O4/c1-2-21-13-10-17-16(19(21)23)6-7-18(20-17)24-15-8-11-22(12-9-15)14-4-3-5-14;5-3(6)1-2-4(7)8/h6-7,14-15H,2-5,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one?
(E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 445.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(1-cyclobutylpiperidin-4-yl)oxy-6-ethyl-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 46194083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).