5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline

C17H22BrN3 — CID 58080946

IUPAC5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
SMILESC[C@@H]1CNCCCCN1Cc1ccc2cnccc2c1Br
InChIInChI=1S/C17H22BrN3/c1-13-10-19-7-2-3-9-21(13)12-15-5-4-14-11-20-8-6-16(14)17(15)18/h4-6,8,11,13,19H,2-3,7,9-10,12H2,1H3/t13-/m1/s1
InChIKeyRAPZKYCDTMWMME-CYBMUJFWSA-N
MW348.29 g/mol
LogP3.57
Rot. Bonds2

About 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline

5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline (PubChem CID 58080946) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
PubChem CID58080946
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
SMILESC[C@@H]1CNCCCCN1Cc1ccc2cnccc2c1Br
InChIInChI=1S/C17H22BrN3/c1-13-10-19-7-2-3-9-21(13)12-15-5-4-14-11-20-8-6-16(14)17(15)18/h4-6,8,11,13,19H,2-3,7,9-10,12H2,1H3/t13-/m1/s1
InChIKeyRAPZKYCDTMWMME-CYBMUJFWSA-N
XLogP3.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(2R)-2-methyl-1,4-diazonan-1-yl]methyl]isoquinoline
CID 58080818
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727195
6-[[(2R,7R)-2,7-dimethyl-1,4-diazepan-1-yl]methyl]isoquinoline;methane
CID 158799740
5-(2-methylpiperazin-1-yl)sulfanylisoquinoline
CID 54134387
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
8-[[(2R)-2-methylpiperazin-1-yl]methyl]quinoline
CID 82713629
2,4-dichloro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]pyrimidine
CID 97163380
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
2,4-dichloro-5-[(2-methylpiperazin-1-yl)methyl]pyrimidine
CID 71639556
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
CID 95212246

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline?
The IUPAC name of 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline (CID 58080946) is 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline.
What is the SMILES notation for 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline?
The canonical SMILES for 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline is C[C@@H]1CNCCCCN1Cc1ccc2cnccc2c1Br.
What is the InChIKey of 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline?
The InChIKey is RAPZKYCDTMWMME-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-13-10-19-7-2-3-9-21(13)12-15-5-4-14-11-20-8-6-16(14)17(15)18/h4-6,8,11,13,19H,2-3,7,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline?
5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline has a molecular weight of 348.29 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[[(2R)-2-methyl-1,4-diazocan-1-yl]methyl]isoquinoline is sourced from PubChem (CID 58080946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).