diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate

C27H36N4O6 — CID 23581265

IUPACdiethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc(OC)nc1
InChIInChI=1S/C27H36N4O6/c1-4-36-25(33)23(26(34)37-5-2)22(19-16-29-27(35-3)30-17-19)15-21(32)11-7-6-10-20-13-12-18-9-8-14-28-24(18)31-20/h12-13,16-17,22-23H,4-11,14-15H2,1-3H3,(H,28,31)
InChIKeyQHNVOTISGBRIBA-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.44
Rot. Bonds14

About diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate

diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate (PubChem CID 23581265) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate
PubChem CID23581265
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Namediethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc(OC)nc1
InChIInChI=1S/C27H36N4O6/c1-4-36-25(33)23(26(34)37-5-2)22(19-16-29-27(35-3)30-17-19)15-21(32)11-7-6-10-20-13-12-18-9-8-14-28-24(18)31-20/h12-13,16-17,22-23H,4-11,14-15H2,1-3H3,(H,28,31)
InChIKeyQHNVOTISGBRIBA-UHFFFAOYSA-N
XLogP3.44
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate?
The IUPAC name of diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate (CID 23581265) is diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc(OC)nc1.
What is the InChIKey of diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate?
The InChIKey is QHNVOTISGBRIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-4-36-25(33)23(26(34)37-5-2)22(19-16-29-27(35-3)30-17-19)15-21(32)11-7-6-10-20-13-12-18-9-8-14-28-24(18)31-20/h12-13,16-17,22-23H,4-11,14-15H2,1-3H3,(H,28,31).
What are the key properties of diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate?
diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate has a molecular weight of 512.61 g/mol, XLogP of 3.44, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-methoxypyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate is sourced from PubChem (CID 23581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).