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

C27H36N4O5 — CID 12050170

IUPACdiethyl 2-[1-(2-methylpyrimidin-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(C)nc1
InChIInChI=1S/C27H36N4O5/c1-4-35-26(33)24(27(34)36-5-2)23(20-16-29-18(3)30-17-20)15-22(32)11-7-6-10-21-13-12-19-9-8-14-28-25(19)31-21/h12-13,16-17,23-24H,4-11,14-15H2,1-3H3,(H,28,31)
InChIKeyYUWNSIYURLXKHP-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.74
Rot. Bonds13

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

diethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate (PubChem CID 12050170) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is diethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate
PubChem CID12050170
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Namediethyl 2-[1-(2-methylpyrimidin-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(C)nc1
InChIInChI=1S/C27H36N4O5/c1-4-35-26(33)24(27(34)36-5-2)23(20-16-29-18(3)30-17-20)15-22(32)11-7-6-10-21-13-12-19-9-8-14-28-25(19)31-21/h12-13,16-17,23-24H,4-11,14-15H2,1-3H3,(H,28,31)
InChIKeyYUWNSIYURLXKHP-UHFFFAOYSA-N
XLogP3.74
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylpyrimidin-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-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate (CID 12050170) is diethyl 2-[1-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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(C)nc1.
What is the InChIKey of diethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate?
The InChIKey is YUWNSIYURLXKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-4-35-26(33)24(27(34)36-5-2)23(20-16-29-18(3)30-17-20)15-22(32)11-7-6-10-21-13-12-19-9-8-14-28-25(19)31-21/h12-13,16-17,23-24H,4-11,14-15H2,1-3H3,(H,28,31).
What are the key properties of diethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate?
diethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate has a molecular weight of 496.61 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-methylpyrimidin-5-yl)-3-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)heptyl]propanedioate is sourced from PubChem (CID 12050170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).