(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone

C15H19BrN2O — CID 119312758

IUPAC(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C15H19BrN2O/c16-14-5-1-3-12-10-18(8-6-13(12)14)15(19)11-4-2-7-17-9-11/h1,3,5,11,17H,2,4,6-10H2
InChIKeyBTHLYEMWBVHMSU-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.33
Rot. Bonds1

About (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone

(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone (PubChem CID 119312758) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone.

Molecular Properties

Compound Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
PubChem CID119312758
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
SMILESO=C(C1CCCNC1)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C15H19BrN2O/c16-14-5-1-3-12-10-18(8-6-13(12)14)15(19)11-4-2-7-17-9-11/h1,3,5,11,17H,2,4,6-10H2
InChIKeyBTHLYEMWBVHMSU-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120629643
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 59069214
(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
1,3-dihydroisoindol-2-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 119777889
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 81133829
N-(4-bromo-2,3-dihydro-1H-inden-1-yl)piperidine-3-carboxamide
CID 119317747
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone?
The IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone (CID 119312758) is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone.
What is the SMILES notation for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone?
The canonical SMILES for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone is O=C(C1CCCNC1)N1CCc2c(Br)cccc2C1.
What is the InChIKey of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone?
The InChIKey is BTHLYEMWBVHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-14-5-1-3-12-10-18(8-6-13(12)14)15(19)11-4-2-7-17-9-11/h1,3,5,11,17H,2,4,6-10H2.
What are the key properties of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone?
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone has a molecular weight of 323.23 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone is sourced from PubChem (CID 119312758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).