(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

C26H28ClN5O5 — CID 161019761

IUPAC(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
SMILESCl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(/C=C/C(=O)N3CCCC3)cnc2N1
InChIInChI=1S/C15H17N3O2.C11H10N2O3.ClH/c19-13-5-4-12-9-11(10-16-15(12)17-13)3-6-14(20)18-7-1-2-8-18;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;/h3,6,9-10H,1-2,4-5,7-8H2,(H,16,17,19);1,4-6H,2-3H2,(H,15,16)(H,12,13,14);1H/b6-3+;4-1+;
InChIKeyCQTFIRDNNTYMAU-ANPVNYIISA-N
MW525.99 g/mol
LogP3.09
Rot. Bonds4

About (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

(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 (PubChem CID 161019761) has the molecular formula C26H28ClN5O5 and a molecular weight of 525.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161019761
Molecular FormulaC26H28ClN5O5
Molecular Weight525.99 g/mol
Exact Mass525.18
IUPAC Name(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
SMILESCl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(/C=C/C(=O)N3CCCC3)cnc2N1
InChIInChI=1S/C15H17N3O2.C11H10N2O3.ClH/c19-13-5-4-12-9-11(10-16-15(12)17-13)3-6-14(20)18-7-1-2-8-18;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;/h3,6,9-10H,1-2,4-5,7-8H2,(H,16,17,19);1,4-6H,2-3H2,(H,15,16)(H,12,13,14);1H/b6-3+;4-1+;
InChIKeyCQTFIRDNNTYMAU-ANPVNYIISA-N
XLogP3.09
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
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-(4-methyl-4-phenylazepan-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262284
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-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262394
[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 78127681
6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262298
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
CID 161270755
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
6-[(E)-3-[(3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262308
6-[3-[(3aS,6aR)-2-(2-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123396962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(/C=C/C(=O)N3CCCC3)cnc2N1.
What is the InChIKey of (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?
The InChIKey is CQTFIRDNNTYMAU-ANPVNYIISA-N. The full InChI is InChI=1S/C15H17N3O2.C11H10N2O3.ClH/c19-13-5-4-12-9-11(10-16-15(12)17-13)3-6-14(20)18-7-1-2-8-18;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;/h3,6,9-10H,1-2,4-5,7-8H2,(H,16,17,19);1,4-6H,2-3H2,(H,15,16)(H,12,13,14);1H/b6-3+;4-1+;.
What are the key properties of (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?
(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 has a molecular weight of 525.99 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).