6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one

C24H25BrN4O4S — CID 66852956

IUPAC6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Br)ccc4c3)CC1)C2
InChIInChI=1S/C24H25BrN4O4S/c1-16-26-14-21-15-28(24(31)29(16)21)20-6-9-27(10-7-20)23(30)8-11-34(32,33)22-5-3-17-12-19(25)4-2-18(17)13-22/h2-5,12-14,20H,6-11,15H2,1H3
InChIKeyKQHHJFDTKBBJAV-UHFFFAOYSA-N
MW545.46 g/mol
LogP3.75
Rot. Bonds5

About 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one

6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one (PubChem CID 66852956) has the molecular formula C24H25BrN4O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one.

Molecular Properties

Compound Name6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
PubChem CID66852956
Molecular FormulaC24H25BrN4O4S
Molecular Weight545.46 g/mol
Exact Mass544.08
IUPAC Name6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Br)ccc4c3)CC1)C2
InChIInChI=1S/C24H25BrN4O4S/c1-16-26-14-21-15-28(24(31)29(16)21)20-6-9-27(10-7-20)23(30)8-11-34(32,33)22-5-3-17-12-19(25)4-2-18(17)13-22/h2-5,12-14,20H,6-11,15H2,1H3
InChIKeyKQHHJFDTKBBJAV-UHFFFAOYSA-N
XLogP3.75
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
The IUPAC name of 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one (CID 66852956) is 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one.
What is the SMILES notation for 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
The canonical SMILES for 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one is Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Br)ccc4c3)CC1)C2.
What is the InChIKey of 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
The InChIKey is KQHHJFDTKBBJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4S/c1-16-26-14-21-15-28(24(31)29(16)21)20-6-9-27(10-7-20)23(30)8-11-34(32,33)22-5-3-17-12-19(25)4-2-18(17)13-22/h2-5,12-14,20H,6-11,15H2,1H3.
What are the key properties of 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one?
6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one has a molecular weight of 545.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(6-bromonaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one is sourced from PubChem (CID 66852956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).