6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride

C23H28ClN3 — CID 45262279

IUPAC6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride
SMILESCc1ccc2c(N3CCCN(C)CC3)nc(-c3ccccc3C)cc2c1.Cl
InChIInChI=1S/C23H27N3.ClH/c1-17-9-10-21-19(15-17)16-22(20-8-5-4-7-18(20)2)24-23(21)26-12-6-11-25(3)13-14-26;/h4-5,7-10,15-16H,6,11-14H2,1-3H3;1H
InChIKeySJOLVRGAAHJKGM-UHFFFAOYSA-N
MW381.95 g/mol
LogP5.08
Rot. Bonds2

About 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride

6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride (PubChem CID 45262279) has the molecular formula C23H28ClN3 and a molecular weight of 381.95 g/mol. Its IUPAC name is 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride.

Molecular Properties

Compound Name6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride
PubChem CID45262279
Molecular FormulaC23H28ClN3
Molecular Weight381.95 g/mol
Exact Mass381.20
IUPAC Name6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride
SMILESCc1ccc2c(N3CCCN(C)CC3)nc(-c3ccccc3C)cc2c1.Cl
InChIInChI=1S/C23H27N3.ClH/c1-17-9-10-21-19(15-17)16-22(20-8-5-4-7-18(20)2)24-23(21)26-12-6-11-25(3)13-14-26;/h4-5,7-10,15-16H,6,11-14H2,1-3H3;1H
InChIKeySJOLVRGAAHJKGM-UHFFFAOYSA-N
XLogP5.08
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.95
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride?
The IUPAC name of 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride (CID 45262279) is 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride.
What is the SMILES notation for 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride?
The canonical SMILES for 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride is Cc1ccc2c(N3CCCN(C)CC3)nc(-c3ccccc3C)cc2c1.Cl.
What is the InChIKey of 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride?
The InChIKey is SJOLVRGAAHJKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3.ClH/c1-17-9-10-21-19(15-17)16-22(20-8-5-4-7-18(20)2)24-23(21)26-12-6-11-25(3)13-14-26;/h4-5,7-10,15-16H,6,11-14H2,1-3H3;1H.
What are the key properties of 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride?
6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)isoquinoline;hydrochloride is sourced from PubChem (CID 45262279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).