2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one

C25H27N3O4 — CID 139661727

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one
SMILESO=C(COC1COc2ccc3[nH]c(=O)ccc3c2C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c29-24-9-6-20-21-14-19(16-32-23(21)8-7-22(20)26-24)31-17-25(30)28-12-10-27(11-13-28)15-18-4-2-1-3-5-18/h1-9,19H,10-17H2,(H,26,29)
InChIKeyFILXXZKKBXCZAB-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.19
Rot. Bonds5

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one (PubChem CID 139661727) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one
PubChem CID139661727
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one
SMILESO=C(COC1COc2ccc3[nH]c(=O)ccc3c2C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c29-24-9-6-20-21-14-19(16-32-23(21)8-7-22(20)26-24)31-17-25(30)28-12-10-27(11-13-28)15-18-4-2-1-3-5-18/h1-9,19H,10-17H2,(H,26,29)
InChIKeyFILXXZKKBXCZAB-UHFFFAOYSA-N
XLogP2.19
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one (CID 139661727) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one is O=C(COC1COc2ccc3[nH]c(=O)ccc3c2C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one?
The InChIKey is FILXXZKKBXCZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-24-9-6-20-21-14-19(16-32-23(21)8-7-22(20)26-24)31-17-25(30)28-12-10-27(11-13-28)15-18-4-2-1-3-5-18/h1-9,19H,10-17H2,(H,26,29).
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one has a molecular weight of 433.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-1,2,3,7-tetrahydropyrano[3,2-f]quinolin-8-one is sourced from PubChem (CID 139661727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).