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

C27H38N5O9P — CID 72703826

About 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

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 (PubChem CID 72703826) has the molecular formula C27H38N5O9P and a molecular weight of 607.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 72703826
• Molecular Formula: C27H38N5O9P
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.24
• IUPAC Name: 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
• SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12.NCCO.NCCO
• InChI: InChI=1S/C23H24N3O7P.2C2H7NO/c1-15-18-5-3-4-6-19(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;2*3-1-2-4/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31);2*4H,1-3H2/b9-7+
• InChIKey: RLXLAXQJCXOHNX-OJYIHNBOSA-N
• XLogP: 1.03
• TPSA: 225.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12.NCCO.NCCO.

What is the InChIKey of 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?

The InChIKey is RLXLAXQJCXOHNX-OJYIHNBOSA-N. The full InChI is InChI=1S/C23H24N3O7P.2C2H7NO/c1-15-18-5-3-4-6-19(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;2*3-1-2-4/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31);2*4H,1-3H2/b9-7+;;.

What are the key properties of 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?

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 has a molecular weight of 607.60 g/mol, XLogP of 1.03, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 72703826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).