1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride

C25H26ClN3 — CID 45262246

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride
SMILESCN1CCCN(c2nc(-c3cccc4ccccc34)cc3ccccc23)CC1.Cl
InChIInChI=1S/C25H25N3.ClH/c1-27-14-7-15-28(17-16-27)25-22-12-5-3-9-20(22)18-24(26-25)23-13-6-10-19-8-2-4-11-21(19)23;/h2-6,8-13,18H,7,14-17H2,1H3;1H
InChIKeySAYKGLYHMYUJNE-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.62
Rot. Bonds2

About 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride

1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride (PubChem CID 45262246) has the molecular formula C25H26ClN3 and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride
PubChem CID45262246
Molecular FormulaC25H26ClN3
Molecular Weight403.96 g/mol
Exact Mass403.18
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride
SMILESCN1CCCN(c2nc(-c3cccc4ccccc34)cc3ccccc23)CC1.Cl
InChIInChI=1S/C25H25N3.ClH/c1-27-14-7-15-28(17-16-27)25-22-12-5-3-9-20(22)18-24(26-25)23-13-6-10-19-8-2-4-11-21(19)23;/h2-6,8-13,18H,7,14-17H2,1H3;1H
InChIKeySAYKGLYHMYUJNE-UHFFFAOYSA-N
XLogP5.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride (CID 45262246) is 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride is CN1CCCN(c2nc(-c3cccc4ccccc34)cc3ccccc23)CC1.Cl.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride?
The InChIKey is SAYKGLYHMYUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3.ClH/c1-27-14-7-15-28(17-16-27)25-22-12-5-3-9-20(22)18-24(26-25)23-13-6-10-19-8-2-4-11-21(19)23;/h2-6,8-13,18H,7,14-17H2,1H3;1H.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride?
1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride has a molecular weight of 403.96 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-3-naphthalen-1-ylisoquinoline;hydrochloride is sourced from PubChem (CID 45262246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).