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

C28H29N7O2 — CID 165154132

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

2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 165154132) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 165154132
• Molecular Formula: C28H29N7O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc([C@H](C)N2CCc3c(cc(Cn4ccnc4C)cc3-c3ccnn3C)C2=O)cc1OCC
• InChI: InChI=1S/C28H29N7O2/c1-6-37-27-15-24(31-16-25(27)29-4)18(2)35-11-8-21-22(26-7-9-32-33(26)5)13-20(14-23(21)28(35)36)17-34-12-10-30-19(34)3/h7,9-10,12-16,18H,6,8,11,17H2,1-3,5H3/t18-/m0/s1
• InChIKey: RGDSUXVMMZRCSO-SFHVURJKSA-N
• XLogP: 4.74
• TPSA: 82.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one (CID 165154132) is 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one is [C-]#[N+]c1cnc([C@H](C)N2CCc3c(cc(Cn4ccnc4C)cc3-c3ccnn3C)C2=O)cc1OCC.

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

The InChIKey is RGDSUXVMMZRCSO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-6-37-27-15-24(31-16-25(27)29-4)18(2)35-11-8-21-22(26-7-9-32-33(26)5)13-20(14-23(21)28(35)36)17-34-12-10-30-19(34)3/h7,9-10,12-16,18H,6,8,11,17H2,1-3,5H3/t18-/m0/s1.

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

2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 495.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 165154132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).