N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide

C26H25BrN2O — CID 139200072

IUPACN-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide
SMILESO=C(Nc1cccc2ccc(C34CC5CC(CC(C5)C3)C4)nc12)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrN2O/c27-21-7-4-20(5-8-21)25(30)28-22-3-1-2-19-6-9-23(29-24(19)22)26-13-16-10-17(14-26)12-18(11-16)15-26/h1-9,16-18H,10-15H2,(H,28,30)
InChIKeyYZCPQPNPHDOIAH-UHFFFAOYSA-N
MW461.40 g/mol
LogP6.72
Rot. Bonds3

About N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide

N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide (PubChem CID 139200072) has the molecular formula C26H25BrN2O and a molecular weight of 461.40 g/mol. Its IUPAC name is N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide
PubChem CID139200072
Molecular FormulaC26H25BrN2O
Molecular Weight461.40 g/mol
Exact Mass460.12
IUPAC NameN-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide
SMILESO=C(Nc1cccc2ccc(C34CC5CC(CC(C5)C3)C4)nc12)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrN2O/c27-21-7-4-20(5-8-21)25(30)28-22-3-1-2-19-6-9-23(29-24(19)22)26-13-16-10-17(14-26)12-18(11-16)15-26/h1-9,16-18H,10-15H2,(H,28,30)
InChIKeyYZCPQPNPHDOIAH-UHFFFAOYSA-N
XLogP6.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide?
The IUPAC name of N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide (CID 139200072) is N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide?
The canonical SMILES for N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide is O=C(Nc1cccc2ccc(C34CC5CC(CC(C5)C3)C4)nc12)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide?
The InChIKey is YZCPQPNPHDOIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O/c27-21-7-4-20(5-8-21)25(30)28-22-3-1-2-19-6-9-23(29-24(19)22)26-13-16-10-17(14-26)12-18(11-16)15-26/h1-9,16-18H,10-15H2,(H,28,30).
What are the key properties of N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide?
N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide has a molecular weight of 461.40 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)quinolin-8-yl]-4-bromobenzamide is sourced from PubChem (CID 139200072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).