7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

C23H25N5O3S — CID 15005630

IUPAC7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C23H25N5O3S/c29-21(28-9-7-27(8-10-28)15-18-3-2-12-32-18)4-1-11-31-17-5-6-19-16(13-17)14-20-22(24-19)26-23(30)25-20/h2-3,5-6,12-14H,1,4,7-11,15H2,(H2,24,25,26,30)
InChIKeyNZAZIIHJOCOETH-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.97
Rot. Bonds7

About 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005630) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005630
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C23H25N5O3S/c29-21(28-9-7-27(8-10-28)15-18-3-2-12-32-18)4-1-11-31-17-5-6-19-16(13-17)14-20-22(24-19)26-23(30)25-20/h2-3,5-6,12-14H,1,4,7-11,15H2,(H2,24,25,26,30)
InChIKeyNZAZIIHJOCOETH-UHFFFAOYSA-N
XLogP2.97
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005630) is 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is NZAZIIHJOCOETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-21(28-9-7-27(8-10-28)15-18-3-2-12-32-18)4-1-11-31-17-5-6-19-16(13-17)14-20-22(24-19)26-23(30)25-20/h2-3,5-6,12-14H,1,4,7-11,15H2,(H2,24,25,26,30).
What are the key properties of 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 451.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).