1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen

C92H132N14O17P2 — CID 161205334

About 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen

1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen (PubChem CID 161205334) has the molecular formula C92H132N14O17P2 and a molecular weight of 1768.10 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen
• PubChem CID: 161205334
• Molecular Formula: C92H132N14O17P2
• Molecular Weight: 1768.10 g/mol
• Exact Mass: 1766.94
• IUPAC Name: 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen
• SMILES: C.CCOC(=O)/C=C/c1ccc2c(n1)NCCC2.CCOC(=O)CC(C/C=C/C(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CCCC(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CCc1ccc2c(n1)NCCC2.COP(=O)(CC(=O)CCc1ccc2c(n1)NCCC2)OC.COP(C)(=O)OC.[H][H]
• InChI: InChI=1S/C24H32N4O3.C24H30N4O3.C14H21N2O4P.C13H18N2O2.C13H16N2O2.C3H9O3P.CH4.H2/c2*1-3-31-23(30)14-19(20-15-26-17(2)27-16-20)6-4-8-22(29)12-11-21-10-9-18-7-5-13-25-24(18)28-21;1-19-21(18,20-2)10-13(17)8-7-12-6-5-11-4-3-9-15-14(11)16-12;2*1-2-17-12(16)8-7-11-6-5-10-4-3-9-14-13(10)15-11;1-5-7(3,4)6-2;;/h9-10,15-16,19H,3-8,11-14H2,1-2H3,(H,25,28);4,8-10,15-16,19H,3,5-7,11-14H2,1-2H3,(H,25,28);5-6H,3-4,7-10H2,1-2H3,(H,15,16);5-6H,2-4,7-9H2,1H3,(H,14,15);5-8H,2-4,9H2,1H3,(H,14,15);1-3H3;1H4;1H/b;8-4+;;;8-7+
• InChIKey: UVNDRKNLYGWFFL-DEUOVRCNSA-N
• XLogP: 16.03
• TPSA: 403.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.10
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen?

The IUPAC name of 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen (CID 161205334) is 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen.

What is the SMILES notation for 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen?

The canonical SMILES for 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen is C.CCOC(=O)/C=C/c1ccc2c(n1)NCCC2.CCOC(=O)CC(C/C=C/C(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CCCC(=O)CCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CCc1ccc2c(n1)NCCC2.COP(=O)(CC(=O)CCc1ccc2c(n1)NCCC2)OC.COP(C)(=O)OC.[H][H].

What is the InChIKey of 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen?

The InChIKey is UVNDRKNLYGWFFL-DEUOVRCNSA-N. The full InChI is InChI=1S/C24H32N4O3.C24H30N4O3.C14H21N2O4P.C13H18N2O2.C13H16N2O2.C3H9O3P.CH4.H2/c2*1-3-31-23(30)14-19(20-15-26-17(2)27-16-20)6-4-8-22(29)12-11-21-10-9-18-7-5-13-25-24(18)28-21;1-19-21(18,20-2)10-13(17)8-7-12-6-5-11-4-3-9-15-14(11)16-12;2*1-2-17-12(16)8-7-11-6-5-10-4-3-9-14-13(10)15-11;1-5-7(3,4)6-2;;/h9-10,15-16,19H,3-8,11-14H2,1-2H3,(H,25,28);4,8-10,15-16,19H,3,5-7,11-14H2,1-2H3,(H,25,28);5-6H,3-4,7-10H2,1-2H3,(H,15,16);5-6H,2-4,7-9H2,1H3,(H,14,15);5-8H,2-4,9H2,1H3,(H,14,15);1-3H3;1H4;1H/b;8-4+;;;8-7+;;;.

What are the key properties of 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen?

1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen has a molecular weight of 1768.10 g/mol, XLogP of 16.03, 37 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dimethoxyphosphoryl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-7-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-5-enoate;ethyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoate;ethyl (E)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enoate;methane;[methoxy(methyl)phosphoryl]oxymethane;molecular hydrogen is sourced from PubChem (CID 161205334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).