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)

C46H52N8O14P2-2 — CID 160871040

IUPACdiazanium 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)
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)([O-])[O-])oc2ccccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)([O-])[O-])oc2ccccc12.[NH4+].[NH4+]
InChIInChI=1S/2C23H24N3O7P.2H3N/c2*1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31;;/h2*3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31);2*1H3/p-2/b2*9-7+;;
InChIKeyOKJSFONQUJVARA-SCHRSTDKSA-L
MW1002.91 g/mol
LogP4.53
Rot. Bonds14

About 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)

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) (PubChem CID 160871040) has the molecular formula C46H52N8O14P2-2 and a molecular weight of 1002.91 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namediazanium 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)
PubChem CID160871040
Molecular FormulaC46H52N8O14P2-2
Molecular Weight1002.91 g/mol
Exact Mass1002.31
IUPAC Namediazanium 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)
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)([O-])[O-])oc2ccccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)([O-])[O-])oc2ccccc12.[NH4+].[NH4+]
InChIInChI=1S/2C23H24N3O7P.2H3N/c2*1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31;;/h2*3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31);2*1H3/p-2/b2*9-7+;;
InChIKeyOKJSFONQUJVARA-SCHRSTDKSA-L
XLogP4.53
TPSA351.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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
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
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
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
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
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-[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
[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
(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 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)([O-])[O-])oc2ccccc12.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)([O-])[O-])oc2ccccc12.[NH4+].[NH4+].
What is the InChIKey of 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)?
The InChIKey is OKJSFONQUJVARA-SCHRSTDKSA-L. The full InChI is InChI=1S/2C23H24N3O7P.2H3N/c2*1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31;;/h2*3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31);2*1H3/p-2/b2*9-7+;;.
What are the key properties of 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)?
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) has a molecular weight of 1002.91 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160871040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).