1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea

C13H16BrN3O — CID 172554951

IUPAC1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea
SMILESO=C(NC1CC1)N[C@@H]1CCCc2c(Br)cncc21
InChIInChI=1S/C13H16BrN3O/c14-11-7-15-6-10-9(11)2-1-3-12(10)17-13(18)16-8-4-5-8/h6-8,12H,1-5H2,(H2,16,17,18)/t12-/m1/s1
InChIKeyBSBUZFNOXMSYTF-GFCCVEGCSA-N
MW310.19 g/mol
LogP2.68
Rot. Bonds2

About 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea

1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea (PubChem CID 172554951) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea
PubChem CID172554951
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea
SMILESO=C(NC1CC1)N[C@@H]1CCCc2c(Br)cncc21
InChIInChI=1S/C13H16BrN3O/c14-11-7-15-6-10-9(11)2-1-3-12(10)17-13(18)16-8-4-5-8/h6-8,12H,1-5H2,(H2,16,17,18)/t12-/m1/s1
InChIKeyBSBUZFNOXMSYTF-GFCCVEGCSA-N
XLogP2.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
(7S)-4-bromo-6,7-dihydro-5H-cyclopenta[c]pyridin-7-amine
CID 97298159
1,3-bis(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 155950298
1-cyclobutyl-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 113233184
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea
CID 56824357
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327
3-N-cyclopentyl-5-N-cyclopropylpyridine-3,5-dicarboxamide
CID 109101527
1-[4-(methoxymethyl)cyclohexyl]-3-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 128727902
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-5-bromopyridine-3-carboxamide
CID 116649702
1-(1-benzylpiperidin-4-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 42956437
1-[(3S)-1-cyclopentylpyrrolidin-3-yl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 95759882
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 167916039

Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea?
The IUPAC name of 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea (CID 172554951) is 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea is O=C(NC1CC1)N[C@@H]1CCCc2c(Br)cncc21.
What is the InChIKey of 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea?
The InChIKey is BSBUZFNOXMSYTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-11-7-15-6-10-9(11)2-1-3-12(10)17-13(18)16-8-4-5-8/h6-8,12H,1-5H2,(H2,16,17,18)/t12-/m1/s1.
What are the key properties of 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea?
1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea has a molecular weight of 310.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-4-bromo-5,6,7,8-tetrahydroisoquinolin-8-yl]-3-cyclopropylurea is sourced from PubChem (CID 172554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).