2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C25H26ClN3S — CID 67143520

IUPAC2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCSc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc12.Cl
InChIInChI=1S/C25H25N3S.ClH/c1-18-24(29-2)22-12-14-26-25(23(22)28(18)16-19-8-4-3-5-9-19)27-15-13-20-10-6-7-11-21(20)17-27;/h3-12,14H,13,15-17H2,1-2H3;1H
InChIKeyWJPAMKXFEYHWNU-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.10
Rot. Bonds4

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

2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 67143520) has the molecular formula C25H26ClN3S and a molecular weight of 436.02 g/mol. Its IUPAC name is 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID67143520
Molecular FormulaC25H26ClN3S
Molecular Weight436.02 g/mol
Exact Mass435.15
IUPAC Name2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCSc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc12.Cl
InChIInChI=1S/C25H25N3S.ClH/c1-18-24(29-2)22-12-14-26-25(23(22)28(18)16-19-8-4-3-5-9-19)27-15-13-20-10-6-7-11-21(20)17-27;/h3-12,14H,13,15-17H2,1-2H3;1H
InChIKeyWJPAMKXFEYHWNU-UHFFFAOYSA-N
XLogP6.10
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 67142148
2-[3-bromo-1-[(3-fluorophenyl)methyl]-2-methylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142075
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-[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-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11589490
2-(1,3-dibenzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11525854
2-[1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142273
2-[1-(cyclopropylmethyl)-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142209
2-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67141169
chloromethane;2-[1-[(4-chlorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 141231751
2-[1-(2-methoxyethyl)-2-methyl-3-methylsulfinylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142218
[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
CID 67143448

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 67143520) is 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is CSc1c(C)n(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc12.Cl.
What is the InChIKey of 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is WJPAMKXFEYHWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3S.ClH/c1-18-24(29-2)22-12-14-26-25(23(22)28(18)16-19-8-4-3-5-9-19)27-15-13-20-10-6-7-11-21(20)17-27;/h3-12,14H,13,15-17H2,1-2H3;1H.
What are the key properties of 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 436.02 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 67143520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).