4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate

C21H24N2O6 — CID 139661725

IUPAC4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC2COc3ccc4[nH]c(=O)ccc4c3C2)CC1
InChIInChI=1S/C21H24N2O6/c1-2-27-20(25)13-7-9-23(10-8-13)21(26)29-14-11-16-15-3-6-19(24)22-17(15)4-5-18(16)28-12-14/h3-6,13-14H,2,7-12H2,1H3,(H,22,24)
InChIKeyKSJFXRDSNBZHQH-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.24
Rot. Bonds3

About 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate

4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate (PubChem CID 139661725) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate
PubChem CID139661725
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC2COc3ccc4[nH]c(=O)ccc4c3C2)CC1
InChIInChI=1S/C21H24N2O6/c1-2-27-20(25)13-7-9-23(10-8-13)21(26)29-14-11-16-15-3-6-19(24)22-17(15)4-5-18(16)28-12-14/h3-6,13-14H,2,7-12H2,1H3,(H,22,24)
InChIKeyKSJFXRDSNBZHQH-UHFFFAOYSA-N
XLogP2.24
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate (CID 139661725) is 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC2COc3ccc4[nH]c(=O)ccc4c3C2)CC1.
What is the InChIKey of 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate?
The InChIKey is KSJFXRDSNBZHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-2-27-20(25)13-7-9-23(10-8-13)21(26)29-14-11-16-15-3-6-19(24)22-17(15)4-5-18(16)28-12-14/h3-6,13-14H,2,7-12H2,1H3,(H,22,24).
What are the key properties of 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate?
4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-(8-oxo-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-2-yl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 139661725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).