N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide

C21H23BrN2O — CID 69064689

IUPACN-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc2c(Br)cccc12
InChIInChI=1S/C21H23BrN2O/c22-18-3-1-2-16-17(4-5-23-19(16)18)20(25)24-12-21-9-13-6-14(10-21)8-15(7-13)11-21/h1-5,13-15H,6-12H2,(H,24,25)
InChIKeyOKKPCONWPAKUHY-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.94
Rot. Bonds3

About N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide

N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide (PubChem CID 69064689) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide
PubChem CID69064689
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC NameN-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc2c(Br)cccc12
InChIInChI=1S/C21H23BrN2O/c22-18-3-1-2-16-17(4-5-23-19(16)18)20(25)24-12-21-9-13-6-14(10-21)8-15(7-13)11-21/h1-5,13-15H,6-12H2,(H,24,25)
InChIKeyOKKPCONWPAKUHY-UHFFFAOYSA-N
XLogP4.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide (CID 69064689) is N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc2c(Br)cccc12.
What is the InChIKey of N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide?
The InChIKey is OKKPCONWPAKUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c22-18-3-1-2-16-17(4-5-23-19(16)18)20(25)24-12-21-9-13-6-14(10-21)8-15(7-13)11-21/h1-5,13-15H,6-12H2,(H,24,25).
What are the key properties of N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide?
N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide has a molecular weight of 399.33 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide is sourced from PubChem (CID 69064689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).