(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid

C15H16N2O4 — CID 118087115

IUPAC(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CC1(CCOCC1)C(=O)N2
InChIInChI=1S/C15H16N2O4/c18-12(19)2-1-10-7-11-8-15(3-5-21-6-4-15)14(20)17-13(11)16-9-10/h1-2,7,9H,3-6,8H2,(H,18,19)(H,16,17,20)/b2-1+
InChIKeyIVRHGVXJZCFCQC-OWOJBTEDSA-N
MW288.30 g/mol
LogP1.47
Rot. Bonds2

About (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid

(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid (PubChem CID 118087115) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
PubChem CID118087115
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CC1(CCOCC1)C(=O)N2
InChIInChI=1S/C15H16N2O4/c18-12(19)2-1-10-7-11-8-15(3-5-21-6-4-15)14(20)17-13(11)16-9-10/h1-2,7,9H,3-6,8H2,(H,18,19)(H,16,17,20)/b2-1+
InChIKeyIVRHGVXJZCFCQC-OWOJBTEDSA-N
XLogP1.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid
CID 123568925
3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967513
(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967509
6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one
CID 86296860
3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
CID 123602637
6-[3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclopropane]-2-one
CID 123785219
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
6-ethenyl-1'-methylspiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 163784693
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123168576
(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 143482415
3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 68913813

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid (CID 118087115) is (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc2c(c1)CC1(CCOCC1)C(=O)N2.
What is the InChIKey of (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid?
The InChIKey is IVRHGVXJZCFCQC-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-12(19)2-1-10-7-11-8-15(3-5-21-6-4-15)14(20)17-13(11)16-9-10/h1-2,7,9H,3-6,8H2,(H,18,19)(H,16,17,20)/b2-1+.
What are the key properties of (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid?
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid is sourced from PubChem (CID 118087115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).