3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride

C25H29Cl2N5O — CID 57478376

IUPAC3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(-n5cc[nH]c5=O)c4)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C25H27N5O.2ClH/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31;;/h2-9,11,13,18H,10,12,14-17H2,1H3,(H,26,31);2*1H
InChIKeyBRPUOSWEJGTAMM-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.23
Rot. Bonds5

About 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride

3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride (PubChem CID 57478376) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride
PubChem CID57478376
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(-n5cc[nH]c5=O)c4)CC3)cccc2n1.Cl.Cl
InChIInChI=1S/C25H27N5O.2ClH/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31;;/h2-9,11,13,18H,10,12,14-17H2,1H3,(H,26,31);2*1H
InChIKeyBRPUOSWEJGTAMM-UHFFFAOYSA-N
XLogP4.23
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride?
The IUPAC name of 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride (CID 57478376) is 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride.
What is the SMILES notation for 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride?
The canonical SMILES for 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(-n5cc[nH]c5=O)c4)CC3)cccc2n1.Cl.Cl.
What is the InChIKey of 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride?
The InChIKey is BRPUOSWEJGTAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.2ClH/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31;;/h2-9,11,13,18H,10,12,14-17H2,1H3,(H,26,31);2*1H.
What are the key properties of 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride?
3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride has a molecular weight of 486.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1H-imidazol-2-one;dihydrochloride is sourced from PubChem (CID 57478376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).