(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone

C21H23N3O3S — CID 43073015

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone (PubChem CID 43073015) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone.

Molecular Properties

• Compound Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
• PubChem CID: 43073015
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)c1cc(C)n(-c3nccs3)c1C)CC2
• InChI: InChI=1S/C21H23N3O3S/c1-13-9-17(14(2)24(13)21-22-6-8-28-21)20(25)23-7-5-15-10-18(26-3)19(27-4)11-16(15)12-23/h6,8-11H,5,7,12H2,1-4H3
• InChIKey: SSWFAMMDBYKMJW-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?

The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone (CID 43073015) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone.

What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?

The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(C)n(-c3nccs3)c1C)CC2.

What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?

The InChIKey is SSWFAMMDBYKMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-9-17(14(2)24(13)21-22-6-8-28-21)20(25)23-7-5-15-10-18(26-3)19(27-4)11-16(15)12-23/h6,8-11H,5,7,12H2,1-4H3.

What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone?

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone has a molecular weight of 397.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone is sourced from PubChem (CID 43073015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).