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

C25H29N4O7P — CID 135264828

About 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

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 (PubChem CID 135264828) has the molecular formula C25H29N4O7P and a molecular weight of 528.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135264828
• Molecular Formula: C25H29N4O7P
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.18
• IUPAC Name: 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
• SMILES: CNCOP(=O)(O)OCN1C(=O)CCc2cc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cnc21
• InChI: InChI=1S/C25H29N4O7P/c1-17-20-6-4-5-7-21(20)36-22(17)14-28(3)23(30)10-8-18-12-19-9-11-24(31)29(25(19)27-13-18)16-35-37(32,33)34-15-26-2/h4-8,10,12-13,26H,9,11,14-16H2,1-3H3,(H,32,33)/b10-8+
• InChIKey: YIJIEZQVMSJIQY-CSKARUKUSA-N
• XLogP: 3.36
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNCOP(=O)(O)OCN1C(=O)CCc2cc(/C=C/C(=O)N(C)Cc3oc4ccccc4c3C)cnc21.

What is the InChIKey of 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?

The InChIKey is YIJIEZQVMSJIQY-CSKARUKUSA-N. The full InChI is InChI=1S/C25H29N4O7P/c1-17-20-6-4-5-7-21(20)36-22(17)14-28(3)23(30)10-8-18-12-19-9-11-24(31)29(25(19)27-13-18)16-35-37(32,33)34-15-26-2/h4-8,10,12-13,26H,9,11,14-16H2,1-3H3,(H,32,33)/b10-8+.

What are the key properties of 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?

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 has a molecular weight of 528.50 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135264828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).