5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C28H33N7O2 — CID 171401242

About 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 171401242) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 171401242
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• SMILES: [C-]#[N+]c1cnc(CN2CC3(CC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC
• InChI: InChI=1S/C28H33N7O2/c1-6-37-24-13-21(32-14-23(24)29-2)17-35-18-28(7-8-28)25-20(16-33(4)5)11-19(12-22(25)26(35)36)15-34-10-9-31-27(34)30-3/h9-14H,6-8,15-18H2,1,3-5H3,(H,30,31)
• InChIKey: KVJPJGZJIUISNI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 79.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
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-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The IUPAC name of 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 171401242) is 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

What is the SMILES notation for 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The canonical SMILES for 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is [C-]#[N+]c1cnc(CN2CC3(CC3)c3c(CN(C)C)cc(Cn4ccnc4NC)cc3C2=O)cc1OCC.

What is the InChIKey of 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The InChIKey is KVJPJGZJIUISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-6-37-24-13-21(32-14-23(24)29-2)17-35-18-28(7-8-28)25-20(16-33(4)5)11-19(12-22(25)26(35)36)15-34-10-9-31-27(34)30-3/h9-14H,6-8,15-18H2,1,3-5H3,(H,30,31).

What are the key properties of 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 499.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 171401242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).