[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H22BrN3O — CID 171991173

IUPAC[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCN(c2ccc(Br)cn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H22BrN3O/c21-18-5-6-19(22-13-18)23-10-8-16(9-11-23)20(25)24-12-7-15-3-1-2-4-17(15)14-24/h1-6,13,16H,7-12,14H2
InChIKeyNPFNSKKGHJTAAA-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.65
Rot. Bonds2

About [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 171991173) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID171991173
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCN(c2ccc(Br)cn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H22BrN3O/c21-18-5-6-19(22-13-18)23-10-8-16(9-11-23)20(25)24-12-7-15-3-1-2-4-17(15)14-24/h1-6,13,16H,7-12,14H2
InChIKeyNPFNSKKGHJTAAA-UHFFFAOYSA-N
XLogP3.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 171991173) is [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCN(c2ccc(Br)cn2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NPFNSKKGHJTAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c21-18-5-6-19(22-13-18)23-10-8-16(9-11-23)20(25)24-12-7-15-3-1-2-4-17(15)14-24/h1-6,13,16H,7-12,14H2.
What are the key properties of [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 400.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 171991173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).