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

About 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

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 (PubChem CID 25029348) has the molecular formula C22H21N3NaO6P and a molecular weight of 477.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	25029348
Molecular Formula	C22H21N3NaO6P
Molecular Weight	477.39 g/mol
Exact Mass	477.11
IUPAC Name	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
SMILES	Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3P(=O)([O-])O)oc2ccccc12.[Na+]
InChI	InChI=1S/C22H22N3O6P.Na/c1-14-17-5-3-4-6-18(17)31-19(14)13-24(2)20(26)9-7-15-11-16-8-10-21(27)25(32(28,29)30)22(16)23-12-15;/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,28,29,30);/q;+1/p-1/b9-7+;
InChIKey	PJMNYEKDZZBXFQ-BXTVWIJMSA-M
XLogP	-0.45
TPSA	127.01 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.39
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3P(=O)([O-])O)oc2ccccc12.[Na+].

What is the InChIKey of 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?

The InChIKey is PJMNYEKDZZBXFQ-BXTVWIJMSA-M. The full InChI is InChI=1S/C22H22N3O6P.Na/c1-14-17-5-3-4-6-18(17)31-19(14)13-24(2)20(26)9-7-15-11-16-8-10-21(27)25(32(28,29)30)22(16)23-12-15;/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,28,29,30);/q;+1/p-1/b9-7+;.

What are the key properties of 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?

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 has a molecular weight of 477.39 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 25029348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).