3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C22H28ClNO2 — CID 19793338

IUPAC3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1ccc2c(c1OC)CCC1C2CN(C)C1Cc1ccccc1.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-23-14-19-16-11-12-21(24-2)22(25-3)18(16)10-9-17(19)20(23)13-15-7-5-4-6-8-15;/h4-8,11-12,17,19-20H,9-10,13-14H2,1-3H3;1H
InChIKeyOKEOKXMDHLIEIG-UHFFFAOYSA-N
MW373.92 g/mol
LogP4.33
Rot. Bonds4

About 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 19793338) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID19793338
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCOc1ccc2c(c1OC)CCC1C2CN(C)C1Cc1ccccc1.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-23-14-19-16-11-12-21(24-2)22(25-3)18(16)10-9-17(19)20(23)13-15-7-5-4-6-8-15;/h4-8,11-12,17,19-20H,9-10,13-14H2,1-3H3;1H
InChIKeyOKEOKXMDHLIEIG-UHFFFAOYSA-N
XLogP4.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 19793338) is 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is COc1ccc2c(c1OC)CCC1C2CN(C)C1Cc1ccccc1.Cl.
What is the InChIKey of 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is OKEOKXMDHLIEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c1-23-14-19-16-11-12-21(24-2)22(25-3)18(16)10-9-17(19)20(23)13-15-7-5-4-6-8-15;/h4-8,11-12,17,19-20H,9-10,13-14H2,1-3H3;1H.
What are the key properties of 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 19793338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).