methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate

C24H26N3O7P — CID 138565150

IUPACmethyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate
SMILESCOP(=O)(O)OCN1C(=O)CCc2cc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cnc21
InChIInChI=1S/C24H26N3O7P/c1-16-19-6-4-5-7-20(19)34-21(16)14-26(2)22(28)10-8-17-12-18-9-11-23(29)27(24(18)25-13-17)15-33-35(30,31)32-3/h4-8,10,12-13H,9,11,14-15H2,1-3H3,(H,30,31)/b10-8+
InChIKeyCUDQUTFIZKHARE-CSKARUKUSA-N
MW499.46 g/mol
LogP3.81
Rot. Bonds8

About methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate

methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate (PubChem CID 138565150) has the molecular formula C24H26N3O7P and a molecular weight of 499.46 g/mol. Its IUPAC name is methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate
PubChem CID138565150
Molecular FormulaC24H26N3O7P
Molecular Weight499.46 g/mol
Exact Mass499.15
IUPAC Namemethyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate
SMILESCOP(=O)(O)OCN1C(=O)CCc2cc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cnc21
InChIInChI=1S/C24H26N3O7P/c1-16-19-6-4-5-7-20(19)34-21(16)14-26(2)22(28)10-8-17-12-18-9-11-23(29)27(24(18)25-13-17)15-33-35(30,31)32-3/h4-8,10,12-13H,9,11,14-15H2,1-3H3,(H,30,31)/b10-8+
InChIKeyCUDQUTFIZKHARE-CSKARUKUSA-N
XLogP3.81
TPSA122.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

methylaminomethyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate
CID 135264828
diazanium bis([6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl phosphate)
CID 160871040
bis(2-aminoethanol);[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate
CID 72703826
diethylazanium;[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl bis(2-trimethylsilylethyl) phosphate;[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate
CID 160557257
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[8-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxymethyl]-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl]prop-2-enamide
CID 138565194
sodium hydroxy-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]phosphinate
CID 25029348
[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate
CID 146571748
methane;[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl bis(2-trimethylsilylethyl) phosphate;[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate;tris(2-hydroxyethyl)azanium
CID 157467231
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;propane
CID 164917787
methanesulfonic acid;N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 173018181
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887
(E)-3-(6-hydroxy-6-methyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571858

Frequently Asked Questions

What is the IUPAC name of methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate?
The IUPAC name of methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate (CID 138565150) is methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate?
The canonical SMILES for methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate is COP(=O)(O)OCN1C(=O)CCc2cc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cnc21.
What is the InChIKey of methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate?
The InChIKey is CUDQUTFIZKHARE-CSKARUKUSA-N. The full InChI is InChI=1S/C24H26N3O7P/c1-16-19-6-4-5-7-20(19)34-21(16)14-26(2)22(28)10-8-17-12-18-9-11-23(29)27(24(18)25-13-17)15-33-35(30,31)32-3/h4-8,10,12-13H,9,11,14-15H2,1-3H3,(H,30,31)/b10-8+.
What are the key properties of methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate?
methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate has a molecular weight of 499.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138565150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).