(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid

C16H20BrN3O2 — CID 122457667

IUPAC(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid
SMILESCN(C)CCCN(Cc1ccc2cncc(Br)c2c1)C(=O)O
InChIInChI=1S/C16H20BrN3O2/c1-19(2)6-3-7-20(16(21)22)11-12-4-5-13-9-18-10-15(17)14(13)8-12/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22)
InChIKeyGAZKCMFVWHSYSZ-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.43
Rot. Bonds6

About (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid

(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid (PubChem CID 122457667) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid.

Molecular Properties

Compound Name(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid
PubChem CID122457667
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid
SMILESCN(C)CCCN(Cc1ccc2cncc(Br)c2c1)C(=O)O
InChIInChI=1S/C16H20BrN3O2/c1-19(2)6-3-7-20(16(21)22)11-12-4-5-13-9-18-10-15(17)14(13)8-12/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22)
InChIKeyGAZKCMFVWHSYSZ-UHFFFAOYSA-N
XLogP3.43
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide
CID 52822247
4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate
CID 159245602
4-bromo-6-methylsulfonylisoquinoline
CID 166085934
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 102771134
3-bromo-N-[3-(dimethylamino)propyl]-N-ethylthiophene-2-carboxamide
CID 102978871
N,N-dimethyl-3-phenanthren-3-ylpropan-1-amine
CID 170865620
N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid
CID 2845951
3-bromo-5-[2-(dimethylamino)ethyl]pyridine-4-carboxylic acid
CID 82378960
6-amino-N-[3-(dimethylamino)propyl]-N-ethylpyrazine-2-carboxamide
CID 114036119
(5-chloro-5-oxopentyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 87476369

Frequently Asked Questions

What is the IUPAC name of (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid?
The IUPAC name of (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid (CID 122457667) is (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid.
What is the SMILES notation for (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid?
The canonical SMILES for (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid is CN(C)CCCN(Cc1ccc2cncc(Br)c2c1)C(=O)O.
What is the InChIKey of (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid?
The InChIKey is GAZKCMFVWHSYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-19(2)6-3-7-20(16(21)22)11-12-4-5-13-9-18-10-15(17)14(13)8-12/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22).
What are the key properties of (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid?
(4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid has a molecular weight of 366.26 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromoisoquinolin-6-yl)methyl-[3-(dimethylamino)propyl]carbamic acid is sourced from PubChem (CID 122457667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).