2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C25H26ClN3 — CID 11589490

IUPAC2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)ccnc12.Cl
InChIInChI=1S/C25H25N3.ClH/c1-18-19(2)28(16-20-8-4-3-5-9-20)25-23(12-14-26-24(18)25)27-15-13-21-10-6-7-11-22(21)17-27;/h3-12,14H,13,15-17H2,1-2H3;1H
InChIKeyWRVMOCZDIXEPKW-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.69
Rot. Bonds3

About 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 11589490) has the molecular formula C25H26ClN3 and a molecular weight of 403.96 g/mol. Its IUPAC name is 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID11589490
Molecular FormulaC25H26ClN3
Molecular Weight403.96 g/mol
Exact Mass403.18
IUPAC Name2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)ccnc12.Cl
InChIInChI=1S/C25H25N3.ClH/c1-18-19(2)28(16-20-8-4-3-5-9-20)25-23(12-14-26-24(18)25)27-15-13-21-10-6-7-11-22(21)17-27;/h3-12,14H,13,15-17H2,1-2H3;1H
InChIKeyWRVMOCZDIXEPKW-UHFFFAOYSA-N
XLogP5.69
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 11634017
2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 11495313
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67143520
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 67142148
2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142140
2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11639685
2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11525854
2-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142937
2-[3-bromo-1-[(3-fluorophenyl)methyl]-2-methylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142075
[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
CID 67143448
2-[1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142273
1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride
CID 68704838

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 11589490) is 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)ccnc12.Cl.
What is the InChIKey of 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is WRVMOCZDIXEPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3.ClH/c1-18-19(2)28(16-20-8-4-3-5-9-20)25-23(12-14-26-24(18)25)27-15-13-21-10-6-7-11-22(21)17-27;/h3-12,14H,13,15-17H2,1-2H3;1H.
What are the key properties of 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 403.96 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 11589490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).