7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

C25H33N5O3 — CID 15005618

IUPAC7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C25H33N5O3/c31-23(30-13-11-29(12-14-30)19-6-3-1-2-4-7-19)8-5-15-33-20-9-10-21-18(16-20)17-22-24(26-21)28-25(32)27-22/h9-10,16-17,19H,1-8,11-15H2,(H2,26,27,28,32)
InChIKeyOKHOETHJEMLCNN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.43
Rot. Bonds6

About 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005618) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005618
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C25H33N5O3/c31-23(30-13-11-29(12-14-30)19-6-3-1-2-4-7-19)8-5-15-33-20-9-10-21-18(16-20)17-22-24(26-21)28-25(32)27-22/h9-10,16-17,19H,1-8,11-15H2,(H2,26,27,28,32)
InChIKeyOKHOETHJEMLCNN-UHFFFAOYSA-N
XLogP3.43
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one with MolForge

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Related Compounds

Bmy 43351
CID 5487415
{Cyclohexyl-[4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]quinolin-7-yloxy)-butyryl]-amino}-acetic acid methyl ester
CID 14281006
5-(2-Oxo-2,3-dihydro-1H-imidazo[4,5-b]quinolin-7-yloxy)-pentanoic acid cycloheptyl-methyl-amide
CID 14281026
Ethyl 4-[5-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]tetrazol-1-yl]piperidine-1-carboxylate
CID 14981439
7-[4-[4-(2-Methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005612
7-[4-[4-(2-Ethylbutyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005613
7-[4-[4-(Cyclopentylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005615
7-[4-(4-Benzylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005621
1-[4-(2,3-Dihydro-2-oxo-1H-imidazo[4,5-b]quinolin-7-yloxy)-1-oxobutyl]-4-(2-thienylmethyl)piperazine
CID 15005630
1-[4-(2,3-Dihydro-2-oxo-1H-imidazo[4,5-b]quinolin-7-yloxy)-1-oxobutyl]-4-(3-thienylmethyl)piperazine
CID 15005631
7-[5-[4-(Cyclohexylmethyl)piperazin-1-yl]-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005634
7-[6-[4-(Cyclohexylmethyl)piperazin-1-yl]-6-oxohexoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005635

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005618) is 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is OKHOETHJEMLCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-23(30-13-11-29(12-14-30)19-6-3-1-2-4-7-19)8-5-15-33-20-9-10-21-18(16-20)17-22-24(26-21)28-25(32)27-22/h9-10,16-17,19H,1-8,11-15H2,(H2,26,27,28,32).
What are the key properties of 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).