6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

C27H28N6O3 — CID 44548490

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44548490) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 44548490
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ncc[nH]4)c(=O)n(C)c3)c1CO)C2=O
• InChI: InChI=1S/C27H28N6O3/c1-31(2)19-7-8-21-17(13-19)9-12-33(25(21)35)24-6-4-5-20(22(24)16-34)18-14-23(26(36)32(3)15-18)30-27-28-10-11-29-27/h4-8,10-11,13-15,34H,9,12,16H2,1-3H3,(H2,28,29,30)
• InChIKey: RMJLAGJOSIPLCA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 106.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44548490) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ncc[nH]4)c(=O)n(C)c3)c1CO)C2=O.

What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is RMJLAGJOSIPLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-31(2)19-7-8-21-17(13-19)9-12-33(25(21)35)24-6-4-5-20(22(24)16-34)18-14-23(26(36)32(3)15-18)30-27-28-10-11-29-27/h4-8,10-11,13-15,34H,9,12,16H2,1-3H3,(H2,28,29,30).

What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 484.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44548490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).