(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

C21H23N3O4 — CID 10474956

IUPAC(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
SMILESCOc1cccc(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c1OC
InChIInChI=1S/C21H23N3O4/c1-24(13-16-5-4-6-17(27-2)20(16)28-3)19(26)10-7-14-11-15-8-9-18(25)23-21(15)22-12-14/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,23,25)/b10-7+
InChIKeyZPSHLLHIPKLJIQ-JXMROGBWSA-N
MW381.43 g/mol
LogP2.66
Rot. Bonds6

About (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide (PubChem CID 10474956) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
PubChem CID10474956
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
SMILESCOc1cccc(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c1OC
InChIInChI=1S/C21H23N3O4/c1-24(13-16-5-4-6-17(27-2)20(16)28-3)19(26)10-7-14-11-15-8-9-18(25)23-21(15)22-12-14/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,23,25)/b10-7+
InChIKeyZPSHLLHIPKLJIQ-JXMROGBWSA-N
XLogP2.66
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide (CID 10474956) is (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide is COc1cccc(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c1OC.
What is the InChIKey of (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The InChIKey is ZPSHLLHIPKLJIQ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-24(13-16-5-4-6-17(27-2)20(16)28-3)19(26)10-7-14-11-15-8-9-18(25)23-21(15)22-12-14/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,23,25)/b10-7+.
What are the key properties of (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide has a molecular weight of 381.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 10474956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).