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

C17H23BrN2O2 — CID 120629648

IUPAC(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
SMILESCOCC1(C(=O)N2CCc3c(Br)cccc3C2)CCNCC1
InChIInChI=1S/C17H23BrN2O2/c1-22-12-17(6-8-19-9-7-17)16(21)20-10-5-14-13(11-20)3-2-4-15(14)18/h2-4,19H,5-12H2,1H3
InChIKeyZOKNXSKHBYRLRU-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.35
Rot. Bonds3

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

(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone (PubChem CID 120629648) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
PubChem CID120629648
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
SMILESCOCC1(C(=O)N2CCc3c(Br)cccc3C2)CCNCC1
InChIInChI=1S/C17H23BrN2O2/c1-22-12-17(6-8-19-9-7-17)16(21)20-10-5-14-13(11-20)3-2-4-15(14)18/h2-4,19H,5-12H2,1H3
InChIKeyZOKNXSKHBYRLRU-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
CID 120646209
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120617142
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120618683
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
(4-chloro-2,3-dihydroindol-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120633556
5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619212
(5-bromo-2,3-dihydroindol-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120620289
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987
[1-[4-(methoxymethyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone;hydrochloride
CID 120619483
[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120620661

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
The IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone (CID 120629648) is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone.
What is the SMILES notation for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
The canonical SMILES for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone is COCC1(C(=O)N2CCc3c(Br)cccc3C2)CCNCC1.
What is the InChIKey of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
The InChIKey is ZOKNXSKHBYRLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-22-12-17(6-8-19-9-7-17)16(21)20-10-5-14-13(11-20)3-2-4-15(14)18/h2-4,19H,5-12H2,1H3.
What are the key properties of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone?
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone has a molecular weight of 367.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 120629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).