(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

C20H25N3O3 — CID 99717039

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (PubChem CID 99717039) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
• PubChem CID: 99717039
• Molecular Formula: C20H25N3O3
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.19
• IUPAC Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCc3nc(C)[nH]c3C1)CC2
• InChI: InChI=1S/C20H25N3O3/c1-12-21-16-5-4-14(8-17(16)22-12)20(24)23-7-6-13-9-18(25-2)19(26-3)10-15(13)11-23/h9-10,14H,4-8,11H2,1-3H3,(H,21,22)/t14-/m0/s1
• InChIKey: OBLLVMKEMNEFLC-AWEZNQCLSA-N
• XLogP: 2.43
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?

The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (CID 99717039) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.

What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?

The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCc3nc(C)[nH]c3C1)CC2.

What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?

The InChIKey is OBLLVMKEMNEFLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-12-21-16-5-4-14(8-17(16)22-12)20(24)23-7-6-13-9-18(25-2)19(26-3)10-15(13)11-23/h9-10,14H,4-8,11H2,1-3H3,(H,21,22)/t14-/m0/s1.

What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(5S)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 99717039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).