1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)

C110H145N20O11P — CID 158018617

IUPAC1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)
SMILESCCOC(=O)CC(/C=C/CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.COP(=O)(CC(=O)CCCCc1ccc2c(n1)NCCC2)OC.Cc1ncc(/C=C/C(=O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(/C=C/C(=O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C=O)cn1
InChIInChI=1S/C24H34N4O2.C24H32N4O2.2C20H24N4O.C16H25N2O4P.C6H6N2O/c2*1-3-30-23(29)15-20(21-16-26-18(2)27-17-21)9-6-4-5-7-11-22-13-12-19-10-8-14-25-24(19)28-22;2*1-15-22-13-16(14-23-15)8-11-19(25)7-3-2-6-18-10-9-17-5-4-12-21-20(17)24-18;1-21-23(20,22-2)12-15(19)8-4-3-7-14-10-9-13-6-5-11-17-16(13)18-14;1-5-7-2-6(4-9)3-8-5/h12-13,16-17,20H,3-11,14-15H2,1-2H3,(H,25,28);6,9,12-13,16-17,20H,3-5,7-8,10-11,14-15H2,1-2H3,(H,25,28);2*8-11,13-14H,2-7,12H2,1H3,(H,21,24);9-10H,3-8,11-12H2,1-2H3,(H,17,18);2-4H,1H3/b;9-6+;2*11-8+;;
InChIKeyFFUCETADQQEEKW-YJXZYNNYSA-N
MW1954.47 g/mol
LogP20.18
Rot. Bonds45

About 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)

1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one) (PubChem CID 158018617) has the molecular formula C110H145N20O11P and a molecular weight of 1954.47 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one).

Molecular Properties

Compound Name1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)
PubChem CID158018617
Molecular FormulaC110H145N20O11P
Molecular Weight1954.47 g/mol
Exact Mass1953.11
IUPAC Name1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)
SMILESCCOC(=O)CC(/C=C/CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.COP(=O)(CC(=O)CCCCc1ccc2c(n1)NCCC2)OC.Cc1ncc(/C=C/C(=O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(/C=C/C(=O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C=O)cn1
InChIInChI=1S/C24H34N4O2.C24H32N4O2.2C20H24N4O.C16H25N2O4P.C6H6N2O/c2*1-3-30-23(29)15-20(21-16-26-18(2)27-17-21)9-6-4-5-7-11-22-13-12-19-10-8-14-25-24(19)28-22;2*1-15-22-13-16(14-23-15)8-11-19(25)7-3-2-6-18-10-9-17-5-4-12-21-20(17)24-18;1-21-23(20,22-2)12-15(19)8-4-3-7-14-10-9-13-6-5-11-17-16(13)18-14;1-5-7-2-6(4-9)3-8-5/h12-13,16-17,20H,3-11,14-15H2,1-2H3,(H,25,28);6,9,12-13,16-17,20H,3-5,7-8,10-11,14-15H2,1-2H3,(H,25,28);2*8-11,13-14H,2-7,12H2,1H3,(H,21,24);9-10H,3-8,11-12H2,1-2H3,(H,17,18);2-4H,1H3/b;9-6+;2*11-8+;;
InChIKeyFFUCETADQQEEKW-YJXZYNNYSA-N
XLogP20.18
TPSA409.91 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001954.47
LogP ≤ 520.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)?
The IUPAC name of 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one) (CID 158018617) is 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one).
What is the SMILES notation for 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)?
The canonical SMILES for 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one) is CCOC(=O)CC(/C=C/CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.COP(=O)(CC(=O)CCCCc1ccc2c(n1)NCCC2)OC.Cc1ncc(/C=C/C(=O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(/C=C/C(=O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C=O)cn1.
What is the InChIKey of 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)?
The InChIKey is FFUCETADQQEEKW-YJXZYNNYSA-N. The full InChI is InChI=1S/C24H34N4O2.C24H32N4O2.2C20H24N4O.C16H25N2O4P.C6H6N2O/c2*1-3-30-23(29)15-20(21-16-26-18(2)27-17-21)9-6-4-5-7-11-22-13-12-19-10-8-14-25-24(19)28-22;2*1-15-22-13-16(14-23-15)8-11-19(25)7-3-2-6-18-10-9-17-5-4-12-21-20(17)24-18;1-21-23(20,22-2)12-15(19)8-4-3-7-14-10-9-13-6-5-11-17-16(13)18-14;1-5-7-2-6(4-9)3-8-5/h12-13,16-17,20H,3-11,14-15H2,1-2H3,(H,25,28);6,9,12-13,16-17,20H,3-5,7-8,10-11,14-15H2,1-2H3,(H,25,28);2*8-11,13-14H,2-7,12H2,1H3,(H,21,24);9-10H,3-8,11-12H2,1-2H3,(H,17,18);2-4H,1H3/b;9-6+;2*11-8+;;.
What are the key properties of 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one)?
1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one) has a molecular weight of 1954.47 g/mol, XLogP of 20.18, 45 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl (E)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;2-methylpyrimidine-5-carbaldehyde;bis((E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one) is sourced from PubChem (CID 158018617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).