but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C28H37N3O3 — CID 144525774

IUPACbut-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC.CC=CC.O=C1CCc2cc(/C=C/C(=O)N3CCC(Oc4ccccc4)CC3)cnc2N1
InChIInChI=1S/C22H23N3O3.C4H8.C2H6/c26-20-8-7-17-14-16(15-23-22(17)24-20)6-9-21(27)25-12-10-19(11-13-25)28-18-4-2-1-3-5-18;1-3-4-2;1-2/h1-6,9,14-15,19H,7-8,10-13H2,(H,23,24,26);3-4H,1-2H3;1-2H3/b9-6+;;
InChIKeySTKNRCMLLNJWAJ-SWSRPJROSA-N
MW463.62 g/mol
LogP5.66
Rot. Bonds4

About but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 144525774) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Namebut-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID144525774
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Namebut-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC.CC=CC.O=C1CCc2cc(/C=C/C(=O)N3CCC(Oc4ccccc4)CC3)cnc2N1
InChIInChI=1S/C22H23N3O3.C4H8.C2H6/c26-20-8-7-17-14-16(15-23-22(17)24-20)6-9-21(27)25-12-10-19(11-13-25)28-18-4-2-1-3-5-18;1-3-4-2;1-2/h1-6,9,14-15,19H,7-8,10-13H2,(H,23,24,26);3-4H,1-2H3;1-2H3/b9-6+;;
InChIKeySTKNRCMLLNJWAJ-SWSRPJROSA-N
XLogP5.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261710
6-[3-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056430
6-[(E)-3-oxo-3-(4-phenyl-1,4-diazepan-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262297
6-[(E)-3-[3-[(E)-but-2-enoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 52950707
6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154671
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
6-[(E)-3-(4-methyl-4-phenylazepan-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262284
6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118710277
6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 139490316
6-[(E)-3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118318673

Frequently Asked Questions

What is the IUPAC name of but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 144525774) is but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC.CC=CC.O=C1CCc2cc(/C=C/C(=O)N3CCC(Oc4ccccc4)CC3)cnc2N1.
What is the InChIKey of but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is STKNRCMLLNJWAJ-SWSRPJROSA-N. The full InChI is InChI=1S/C22H23N3O3.C4H8.C2H6/c26-20-8-7-17-14-16(15-23-22(17)24-20)6-9-21(27)25-12-10-19(11-13-25)28-18-4-2-1-3-5-18;1-3-4-2;1-2/h1-6,9,14-15,19H,7-8,10-13H2,(H,23,24,26);3-4H,1-2H3;1-2H3/b9-6+;;.
What are the key properties of but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 463.62 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;ethane;6-[(E)-3-oxo-3-(4-phenoxypiperidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 144525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).