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

C29H31N7O2 — CID 165154101

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

5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 165154101) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 165154101
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc([C@@H](C)N2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C)C2=O)cc1OCC
• InChI: InChI=1S/C29H31N7O2/c1-7-38-28-14-26(32-15-27(28)30-5)19(3)36-10-8-22-23(25-17-34(6)33-18(25)2)12-21(13-24(22)29(36)37)16-35-11-9-31-20(35)4/h9,11-15,17,19H,7-8,10,16H2,1-4,6H3/t19-/m1/s1
• InChIKey: RAXWPSBFTDNVRC-LJQANCHMSA-N
• XLogP: 5.05
• TPSA: 82.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.05
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 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 165154101) is 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one is [C-]#[N+]c1cnc([C@@H](C)N2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C)C2=O)cc1OCC.

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

The InChIKey is RAXWPSBFTDNVRC-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-7-38-28-14-26(32-15-27(28)30-5)19(3)36-10-8-22-23(25-17-34(6)33-18(25)2)12-21(13-24(22)29(36)37)16-35-11-9-31-20(35)4/h9,11-15,17,19H,7-8,10,16H2,1-4,6H3/t19-/m1/s1.

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

5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 509.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 165154101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).