ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate

C21H22N4O3 — CID 58386736

IUPACethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(c3cc4ccccc4[nH]c3=O)CC2)ncn1
InChIInChI=1S/C21H22N4O3/c1-2-28-21(27)18-12-19(23-13-22-18)25-9-7-14(8-10-25)16-11-15-5-3-4-6-17(15)24-20(16)26/h3-6,11-14H,2,7-10H2,1H3,(H,24,26)
InChIKeyUQERRQLUVVMGLV-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.88
Rot. Bonds4

About ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate

ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 58386736) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID58386736
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(c3cc4ccccc4[nH]c3=O)CC2)ncn1
InChIInChI=1S/C21H22N4O3/c1-2-28-21(27)18-12-19(23-13-22-18)25-9-7-14(8-10-25)16-11-15-5-3-4-6-17(15)24-20(16)26/h3-6,11-14H,2,7-10H2,1H3,(H,24,26)
InChIKeyUQERRQLUVVMGLV-UHFFFAOYSA-N
XLogP2.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate (CID 58386736) is ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate is CCOC(=O)c1cc(N2CCC(c3cc4ccccc4[nH]c3=O)CC2)ncn1.
What is the InChIKey of ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is UQERRQLUVVMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-21(27)18-12-19(23-13-22-18)25-9-7-14(8-10-25)16-11-15-5-3-4-6-17(15)24-20(16)26/h3-6,11-14H,2,7-10H2,1H3,(H,24,26).
What are the key properties of ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58386736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).