7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C31H35N7O3 — CID 165154145

About 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 165154145) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 165154145
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc([C@H](C)N2CCc3c(cc(Cn4cc(C)nc4C)cc3-c3cn(CCO)nc3C)C2=O)cc1OCC
• InChI: InChI=1S/C31H35N7O3/c1-7-41-30-14-28(33-15-29(30)32-6)21(4)38-9-8-24-25(27-18-37(10-11-39)35-20(27)3)12-23(13-26(24)31(38)40)17-36-16-19(2)34-22(36)5/h12-16,18,21,39H,7-11,17H2,1-5H3/t21-/m0/s1
• InChIKey: XHSOHVJHFOAQNP-NRFANRHFSA-N
• XLogP: 4.82
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 165154145) is 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is [C-]#[N+]c1cnc([C@H](C)N2CCc3c(cc(Cn4cc(C)nc4C)cc3-c3cn(CCO)nc3C)C2=O)cc1OCC.

What is the InChIKey of 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is XHSOHVJHFOAQNP-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-7-41-30-14-28(33-15-29(30)32-6)21(4)38-9-8-24-25(27-18-37(10-11-39)35-20(27)3)12-23(13-26(24)31(38)40)17-36-16-19(2)34-22(36)5/h12-16,18,21,39H,7-11,17H2,1-5H3/t21-/m0/s1.

What are the key properties of 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 553.67 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,4-dimethylimidazol-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-5-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 165154145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).