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

C16H21BrN2O — CID 120629643

IUPAC(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCc3c(Br)cccc3C2)CCN1
InChIInChI=1S/C16H21BrN2O/c1-11-9-12(5-7-18-11)16(20)19-8-6-14-13(10-19)3-2-4-15(14)17/h2-4,11-12,18H,5-10H2,1H3/t11-,12-/m0/s1
InChIKeyIKVLVCPYXMWNHP-RYUDHWBXSA-N
MW337.26 g/mol
LogP2.72
Rot. Bonds1

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

(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120629643) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120629643
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCc3c(Br)cccc3C2)CCN1
InChIInChI=1S/C16H21BrN2O/c1-11-9-12(5-7-18-11)16(20)19-8-6-14-13(10-19)3-2-4-15(14)17/h2-4,11-12,18H,5-10H2,1H3/t11-,12-/m0/s1
InChIKeyIKVLVCPYXMWNHP-RYUDHWBXSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120629643) is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCc3c(Br)cccc3C2)CCN1.
What is the InChIKey of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is IKVLVCPYXMWNHP-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11-9-12(5-7-18-11)16(20)19-8-6-14-13(10-19)3-2-4-15(14)17/h2-4,11-12,18H,5-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 337.26 g/mol, XLogP of 2.72, 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)-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120629643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).