1-(1,4-diazepan-1-yl)-7-methylisoquinoline

C15H19N3 — CID 82570872

IUPAC1-(1,4-diazepan-1-yl)-7-methylisoquinoline
SMILESCc1ccc2ccnc(N3CCCNCC3)c2c1
InChIInChI=1S/C15H19N3/c1-12-3-4-13-5-7-17-15(14(13)11-12)18-9-2-6-16-8-10-18/h3-5,7,11,16H,2,6,8-10H2,1H3
InChIKeyYTBLHNKTGUOPOU-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.34
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)-7-methylisoquinoline

1-(1,4-diazepan-1-yl)-7-methylisoquinoline (PubChem CID 82570872) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-7-methylisoquinoline.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-7-methylisoquinoline
PubChem CID82570872
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name1-(1,4-diazepan-1-yl)-7-methylisoquinoline
SMILESCc1ccc2ccnc(N3CCCNCC3)c2c1
InChIInChI=1S/C15H19N3/c1-12-3-4-13-5-7-17-15(14(13)11-12)18-9-2-6-16-8-10-18/h3-5,7,11,16H,2,6,8-10H2,1H3
InChIKeyYTBLHNKTGUOPOU-UHFFFAOYSA-N
XLogP2.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-1-piperazin-1-ylisoquinoline
CID 23155836
7-(4-chlorophenyl)sulfonyl-1-(1,4-diazepan-1-yl)isoquinoline
CID 10388412
6-ethyl-1-piperazin-1-ylisoquinoline
CID 82276441
7-bromo-1-imidazolidin-1-ylisoquinoline
CID 174691972
1-(1,4-diazepan-1-yl)-8-methylisoquinolin-5-amine
CID 82570609
1-(7-methylisoquinolin-1-yl)pyrrolidine-2-carboxylic acid
CID 82570875
8-methyl-1-piperazin-1-ylisoquinoline
CID 82571211
[2-(1,4-diazepan-1-yl)-3-pyridinyl]methanamine
CID 170875415
1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile
CID 82570971
2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 71022581
1-piperidin-1-yl-N-propan-2-ylisoquinolin-7-amine
CID 82572785
1-piperazin-1-ylisoquinolin-5-amine
CID 82570237

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-7-methylisoquinoline?
The IUPAC name of 1-(1,4-diazepan-1-yl)-7-methylisoquinoline (CID 82570872) is 1-(1,4-diazepan-1-yl)-7-methylisoquinoline.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-7-methylisoquinoline?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-7-methylisoquinoline is Cc1ccc2ccnc(N3CCCNCC3)c2c1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-7-methylisoquinoline?
The InChIKey is YTBLHNKTGUOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-12-3-4-13-5-7-17-15(14(13)11-12)18-9-2-6-16-8-10-18/h3-5,7,11,16H,2,6,8-10H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-7-methylisoquinoline?
1-(1,4-diazepan-1-yl)-7-methylisoquinoline has a molecular weight of 241.34 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-7-methylisoquinoline is sourced from PubChem (CID 82570872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).