ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C87H118N16O8 — CID 159542972

IUPACethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCCOC(=O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CCCCc1ccc2c(n1)NCCC2.Cc1ncc(/C=C/C(O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.Cc1ncc(C=O)cn1
InChIInChI=1S/C24H34N4O2.C22H30N4O2.C20H26N4O.C15H22N2O2.C6H6N2O/c1-3-30-23(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;1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20;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;1-2-19-14(18)8-4-3-7-13-10-9-12-6-5-11-16-15(12)17-13;1-5-7-2-6(4-9)3-8-5/h12-13,16-17,20H,3-11,14-15H2,1-2H3,(H,25,28);10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28);8-11,13-14,19,25H,2-7,12H2,1H3,(H,21,24);9-10H,2-8,11H2,1H3,(H,16,17);2-4H,1H3/b;;11-8+;;
InChIKeyMELHBDNJJBLYKA-NVGJYZOFSA-N
MW1516.00 g/mol
LogP15.70
Rot. Bonds35

About ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 159542972) has the molecular formula C87H118N16O8 and a molecular weight of 1516.00 g/mol. Its IUPAC name is ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Nameethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID159542972
Molecular FormulaC87H118N16O8
Molecular Weight1516.00 g/mol
Exact Mass1514.93
IUPAC Nameethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCCOC(=O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CCCCc1ccc2c(n1)NCCC2.Cc1ncc(/C=C/C(O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.Cc1ncc(C=O)cn1
InChIInChI=1S/C24H34N4O2.C22H30N4O2.C20H26N4O.C15H22N2O2.C6H6N2O/c1-3-30-23(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;1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20;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;1-2-19-14(18)8-4-3-7-13-10-9-12-6-5-11-16-15(12)17-13;1-5-7-2-6(4-9)3-8-5/h12-13,16-17,20H,3-11,14-15H2,1-2H3,(H,25,28);10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28);8-11,13-14,19,25H,2-7,12H2,1H3,(H,21,24);9-10H,2-8,11H2,1H3,(H,16,17);2-4H,1H3/b;;11-8+;;
InChIKeyMELHBDNJJBLYKA-NVGJYZOFSA-N
XLogP15.70
TPSA330.00 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001516.00
LogP ≤ 515.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 159542972) is ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CCOC(=O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CCCCc1ccc2c(n1)NCCC2.Cc1ncc(/C=C/C(O)CCCCc2ccc3c(n2)NCCC3)cn1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.Cc1ncc(C=O)cn1.
What is the InChIKey of ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is MELHBDNJJBLYKA-NVGJYZOFSA-N. The full InChI is InChI=1S/C24H34N4O2.C22H30N4O2.C20H26N4O.C15H22N2O2.C6H6N2O/c1-3-30-23(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;1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20;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;1-2-19-14(18)8-4-3-7-13-10-9-12-6-5-11-16-15(12)17-13;1-5-7-2-6(4-9)3-8-5/h12-13,16-17,20H,3-11,14-15H2,1-2H3,(H,25,28);10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28);8-11,13-14,19,25H,2-7,12H2,1H3,(H,21,24);9-10H,2-8,11H2,1H3,(H,16,17);2-4H,1H3/b;;11-8+;;.
What are the key properties of ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 1516.00 g/mol, XLogP of 15.70, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;2-methylpyrimidine-5-carbaldehyde;(E)-1-(2-methylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 159542972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).