(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

C25H26N3O7P — CID 138565194

About (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

(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 (PubChem CID 138565194) has the molecular formula C25H26N3O7P and a molecular weight of 511.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138565194
• Molecular Formula: C25H26N3O7P
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.15
• IUPAC Name: (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
• SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP2(=O)OC(C)O2)oc2ccccc12
• InChI: InChI=1S/C25H26N3O7P/c1-16-20-6-4-5-7-21(20)33-22(16)14-27(3)23(29)10-8-18-12-19-9-11-24(30)28(25(19)26-13-18)15-32-36(31)34-17(2)35-36/h4-8,10,12-13,17H,9,11,14-15H2,1-3H3/b10-8+
• InChIKey: QNNMVHCNBLBLBY-CSKARUKUSA-N
• XLogP: 4.56
• TPSA: 111.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP2(=O)OC(C)O2)oc2ccccc12.

What is the InChIKey of (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?

The InChIKey is QNNMVHCNBLBLBY-CSKARUKUSA-N. The full InChI is InChI=1S/C25H26N3O7P/c1-16-20-6-4-5-7-21(20)33-22(16)14-27(3)23(29)10-8-18-12-19-9-11-24(30)28(25(19)26-13-18)15-32-36(31)34-17(2)35-36/h4-8,10,12-13,17H,9,11,14-15H2,1-3H3/b10-8+.

What are the key properties of (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?

(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 has a molecular weight of 511.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138565194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).