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

C23H25N5O3S — CID 15005631

IUPAC7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C23H25N5O3S/c29-21(28-8-6-27(7-9-28)14-16-5-11-32-15-16)2-1-10-31-18-3-4-19-17(12-18)13-20-22(24-19)26-23(30)25-20/h3-5,11-13,15H,1-2,6-10,14H2,(H2,24,25,26,30)
InChIKeyGJGIKYZKHPOYHD-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.97
Rot. Bonds7

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

7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005631) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005631
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C23H25N5O3S/c29-21(28-8-6-27(7-9-28)14-16-5-11-32-15-16)2-1-10-31-18-3-4-19-17(12-18)13-20-22(24-19)26-23(30)25-20/h3-5,11-13,15H,1-2,6-10,14H2,(H2,24,25,26,30)
InChIKeyGJGIKYZKHPOYHD-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-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005631) is 7-[4-oxo-4-[4-(thiophen-3-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-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is GJGIKYZKHPOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-21(28-8-6-27(7-9-28)14-16-5-11-32-15-16)2-1-10-31-18-3-4-19-17(12-18)13-20-22(24-19)26-23(30)25-20/h3-5,11-13,15H,1-2,6-10,14H2,(H2,24,25,26,30).
What are the key properties of 7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-oxo-4-[4-(thiophen-3-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-3-ylmethyl)piperazin-1-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).