2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole

C30H28ClN7O — CID 171048702

About 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole (PubChem CID 171048702) has the molecular formula C30H28ClN7O and a molecular weight of 538.06 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole
• PubChem CID: 171048702
• Molecular Formula: C30H28ClN7O
• Molecular Weight: 538.06 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole
• SMILES: [C-]#[N+]c1ccc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2CC1([N+]#[C-])CC1
• InChI: InChI=1S/C30H28ClN7O/c1-32-23-7-8-26-25(18-23)35-28(38(26)20-30(33-2)12-13-30)19-37-15-10-24(11-16-37)39-29-9-14-34-27(36-29)17-21-3-5-22(31)6-4-21/h3-9,14,18,24H,10-13,15-17,19-20H2
• InChIKey: PIIPYZMXXHFXBK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 64.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole?

The IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole (CID 171048702) is 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole.

What is the SMILES notation for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole?

The canonical SMILES for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole is [C-]#[N+]c1ccc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2CC1([N+]#[C-])CC1.

What is the InChIKey of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole?

The InChIKey is PIIPYZMXXHFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O/c1-32-23-7-8-26-25(18-23)35-28(38(26)20-30(33-2)12-13-30)19-37-15-10-24(11-16-37)39-29-9-14-34-27(36-29)17-21-3-5-22(31)6-4-21/h3-9,14,18,24H,10-13,15-17,19-20H2.

What are the key properties of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole?

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole has a molecular weight of 538.06 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-5-isocyano-1-[(1-isocyanocyclopropyl)methyl]benzimidazole is sourced from PubChem (CID 171048702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).