3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride

C18H22Cl2N4O2 — CID 154923451

IUPAC3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride
SMILESCc1ccc2cc(-c3nccn3[C@H]3CCNC[C@@H]3O)c(=O)[nH]c2c1.Cl.Cl
InChIInChI=1S/C18H20N4O2.2ClH/c1-11-2-3-12-9-13(18(24)21-14(12)8-11)17-20-6-7-22(17)15-4-5-19-10-16(15)23;;/h2-3,6-9,15-16,19,23H,4-5,10H2,1H3,(H,21,24);2*1H/t15-,16-;;/m0../s1
InChIKeyDAYXKCFPYQIOQW-SXBSVMRRSA-N
MW397.31 g/mol
LogP2.44
Rot. Bonds2

About 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride

3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride (PubChem CID 154923451) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride
PubChem CID154923451
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride
SMILESCc1ccc2cc(-c3nccn3[C@H]3CCNC[C@@H]3O)c(=O)[nH]c2c1.Cl.Cl
InChIInChI=1S/C18H20N4O2.2ClH/c1-11-2-3-12-9-13(18(24)21-14(12)8-11)17-20-6-7-22(17)15-4-5-19-10-16(15)23;;/h2-3,6-9,15-16,19,23H,4-5,10H2,1H3,(H,21,24);2*1H/t15-,16-;;/m0../s1
InChIKeyDAYXKCFPYQIOQW-SXBSVMRRSA-N
XLogP2.44
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride?
The IUPAC name of 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride (CID 154923451) is 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride.
What is the SMILES notation for 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride?
The canonical SMILES for 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride is Cc1ccc2cc(-c3nccn3[C@H]3CCNC[C@@H]3O)c(=O)[nH]c2c1.Cl.Cl.
What is the InChIKey of 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride?
The InChIKey is DAYXKCFPYQIOQW-SXBSVMRRSA-N. The full InChI is InChI=1S/C18H20N4O2.2ClH/c1-11-2-3-12-9-13(18(24)21-14(12)8-11)17-20-6-7-22(17)15-4-5-19-10-16(15)23;;/h2-3,6-9,15-16,19,23H,4-5,10H2,1H3,(H,21,24);2*1H/t15-,16-;;/m0../s1.
What are the key properties of 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride?
3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride has a molecular weight of 397.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]-7-methyl-1H-quinolin-2-one;dihydrochloride is sourced from PubChem (CID 154923451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).