4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride

C26H38Cl2N6O3 — CID 70092553

IUPAC4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C26H36N6O3.2ClH/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19;;/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33);2*1H
InChIKeyRRDMHEPHKYCCQD-UHFFFAOYSA-N
MW553.54 g/mol
LogP4.31
Rot. Bonds8

About 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride

4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride (PubChem CID 70092553) has the molecular formula C26H38Cl2N6O3 and a molecular weight of 553.54 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride
PubChem CID70092553
Molecular FormulaC26H38Cl2N6O3
Molecular Weight553.54 g/mol
Exact Mass552.24
IUPAC Name4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C26H36N6O3.2ClH/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19;;/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33);2*1H
InChIKeyRRDMHEPHKYCCQD-UHFFFAOYSA-N
XLogP4.31
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

7-Ethoxy-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 13936989
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-Cycloheptylpiperazin-1-yl)-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 15005618
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?
The IUPAC name of 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride (CID 70092553) is 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCC2CCCCC2)CC1.
What is the InChIKey of 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?
The InChIKey is RRDMHEPHKYCCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3.2ClH/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19;;/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33);2*1H.
What are the key properties of 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride?
4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride has a molecular weight of 553.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 70092553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).