tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate

C27H34N6O4 — CID 144786653

About tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 144786653) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 144786653
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: C[C@@H](Oc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2[nH]cnc12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C27H34N6O4/c1-17(20-13-24(34)29-15-20)36-22-12-19(11-21-25(22)31-16-30-21)18-5-6-23(28-14-18)32-7-9-33(10-8-32)26(35)37-27(2,3)4/h5-6,11-12,14,16-17,20H,7-10,13,15H2,1-4H3,(H,29,34)(H,30,31)/t17-,20-/m1/s1
• InChIKey: IZXGCJCBIKZLSJ-YLJYHZDGSA-N
• XLogP: 3.59
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 144786653) is tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate is C[C@@H](Oc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2[nH]cnc12)[C@H]1CNC(=O)C1.

What is the InChIKey of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is IZXGCJCBIKZLSJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17(20-13-24(34)29-15-20)36-22-12-19(11-21-25(22)31-16-30-21)18-5-6-23(28-14-18)32-7-9-33(10-8-32)26(35)37-27(2,3)4/h5-6,11-12,14,16-17,20H,7-10,13,15H2,1-4H3,(H,29,34)(H,30,31)/t17-,20-/m1/s1.

What are the key properties of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 144786653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).