N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide

C18H22BrN3O — CID 168793402

IUPACN-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide
SMILESCN(C)C1(C(=O)Nc2cc3cc(Br)ccc3cn2)CCCCC1
InChIInChI=1S/C18H22BrN3O/c1-22(2)18(8-4-3-5-9-18)17(23)21-16-11-14-10-15(19)7-6-13(14)12-20-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,20,21,23)
InChIKeyOWUTURXEAUPZRH-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.20
Rot. Bonds3

About N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide

N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide (PubChem CID 168793402) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide
PubChem CID168793402
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC NameN-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide
SMILESCN(C)C1(C(=O)Nc2cc3cc(Br)ccc3cn2)CCCCC1
InChIInChI=1S/C18H22BrN3O/c1-22(2)18(8-4-3-5-9-18)17(23)21-16-11-14-10-15(19)7-6-13(14)12-20-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,20,21,23)
InChIKeyOWUTURXEAUPZRH-UHFFFAOYSA-N
XLogP4.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide (CID 168793402) is N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide is CN(C)C1(C(=O)Nc2cc3cc(Br)ccc3cn2)CCCCC1.
What is the InChIKey of N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide?
The InChIKey is OWUTURXEAUPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-22(2)18(8-4-3-5-9-18)17(23)21-16-11-14-10-15(19)7-6-13(14)12-20-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,20,21,23).
What are the key properties of N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide?
N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide has a molecular weight of 376.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromoisoquinolin-3-yl)-1-(dimethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 168793402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).