4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride

C24H27ClN4O — CID 11625978

About 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride

4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride (PubChem CID 11625978) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
• PubChem CID: 11625978
• Molecular Formula: C24H27ClN4O
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.19
• IUPAC Name: 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
• SMILES: Cc1noc(C)c1Cn1c(C)c(C)c2nccc(N3CCc4ccccc4C3)c21.Cl
• InChI: InChI=1S/C24H26N4O.ClH/c1-15-17(3)28(14-21-16(2)26-29-18(21)4)24-22(9-11-25-23(15)24)27-12-10-19-7-5-6-8-20(19)13-27;/h5-9,11H,10,12-14H2,1-4H3;1H
• InChIKey: XEAHOHNYXNAMMI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 47.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?

The IUPAC name of 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride (CID 11625978) is 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride.

What is the SMILES notation for 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?

The canonical SMILES for 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride is Cc1noc(C)c1Cn1c(C)c(C)c2nccc(N3CCc4ccccc4C3)c21.Cl.

What is the InChIKey of 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?

The InChIKey is XEAHOHNYXNAMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.ClH/c1-15-17(3)28(14-21-16(2)26-29-18(21)4)24-22(9-11-25-23(15)24)27-12-10-19-7-5-6-8-20(19)13-27;/h5-9,11H,10,12-14H2,1-4H3;1H.

What are the key properties of 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?

4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 11625978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).