6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one

C16H18BrN3O2 — CID 124589386

IUPAC6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one
SMILESC[C@@H]1CN(C(=O)c2cc(=O)c3cc(Br)ccc3[nH]2)C[C@H](C)N1
InChIInChI=1S/C16H18BrN3O2/c1-9-7-20(8-10(2)18-9)16(22)14-6-15(21)12-5-11(17)3-4-13(12)19-14/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,21)/t9-,10+
InChIKeyDNLZGPXGLJVICN-AOOOYVTPSA-N
MW364.24 g/mol
LogP2.11
Rot. Bonds1

About 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one

6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 124589386) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one
PubChem CID124589386
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one
SMILESC[C@@H]1CN(C(=O)c2cc(=O)c3cc(Br)ccc3[nH]2)C[C@H](C)N1
InChIInChI=1S/C16H18BrN3O2/c1-9-7-20(8-10(2)18-9)16(22)14-6-15(21)12-5-11(17)3-4-13(12)19-14/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,21)/t9-,10+
InChIKeyDNLZGPXGLJVICN-AOOOYVTPSA-N
XLogP2.11
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one (CID 124589386) is 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one is C[C@@H]1CN(C(=O)c2cc(=O)c3cc(Br)ccc3[nH]2)C[C@H](C)N1.
What is the InChIKey of 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is DNLZGPXGLJVICN-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-9-7-20(8-10(2)18-9)16(22)14-6-15(21)12-5-11(17)3-4-13(12)19-14/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,21)/t9-,10+.
What are the key properties of 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one?
6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 364.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 124589386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).