7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate

C24H32N6O4 — CID 173331434

IUPAC7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate
SMILESO.O=C(CON=Cc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H30N6O3.H2O/c31-22(30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)16-33-25-14-18-6-7-20-19(12-18)13-21-23(26-20)28-24(32)27-21;/h6-7,12-14,17H,1-5,8-11,15-16H2,(H2,26,27,28,32);1H2
InChIKeyFTFZUZQANZQQBJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.65
Rot. Bonds6

About 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate

7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate (PubChem CID 173331434) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate.

Molecular Properties

Compound Name7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate
PubChem CID173331434
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate
SMILESO.O=C(CON=Cc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H30N6O3.H2O/c31-22(30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)16-33-25-14-18-6-7-20-19(12-18)13-21-23(26-20)28-24(32)27-21;/h6-7,12-14,17H,1-5,8-11,15-16H2,(H2,26,27,28,32);1H2
InChIKeyFTFZUZQANZQQBJ-UHFFFAOYSA-N
XLogP1.65
TPSA138.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate?
The IUPAC name of 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate (CID 173331434) is 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate.
What is the SMILES notation for 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate?
The canonical SMILES for 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate is O.O=C(CON=Cc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate?
The InChIKey is FTFZUZQANZQQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3.H2O/c31-22(30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)16-33-25-14-18-6-7-20-19(12-18)13-21-23(26-20)28-24(32)27-21;/h6-7,12-14,17H,1-5,8-11,15-16H2,(H2,26,27,28,32);1H2.
What are the key properties of 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate?
7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate has a molecular weight of 468.56 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]-2-oxoethoxy]iminomethyl]-1,3-dihydroimidazo[4,5-b]quinolin-2-one;hydrate is sourced from PubChem (CID 173331434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).