tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C36H42N6O4 — CID 163230552

About tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 163230552) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 163230552
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: Cc1cc2c(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC(C)(C)C)cc6n5C[C@@H]5CCO5)CC4)n3)cccn2n1
• InChI: InChI=1S/C36H42N6O4/c1-24-19-31-27(7-6-15-42(31)39-24)23-45-34-9-5-8-29(38-34)25-12-16-40(17-13-25)22-33-37-30-11-10-26(35(43)46-36(2,3)4)20-32(30)41(33)21-28-14-18-44-28/h5-11,15,19-20,25,28H,12-14,16-18,21-23H2,1-4H3/t28-/m0/s1
• InChIKey: UXEIPOQXAFWEGX-NDEPHWFRSA-N
• XLogP: 6.09
• TPSA: 96.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 163230552) is tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is Cc1cc2c(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC(C)(C)C)cc6n5C[C@@H]5CCO5)CC4)n3)cccn2n1.

What is the InChIKey of tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is UXEIPOQXAFWEGX-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-24-19-31-27(7-6-15-42(31)39-24)23-45-34-9-5-8-29(38-34)25-12-16-40(17-13-25)22-33-37-30-11-10-26(35(43)46-36(2,3)4)20-32(30)41(33)21-28-14-18-44-28/h5-11,15,19-20,25,28H,12-14,16-18,21-23H2,1-4H3/t28-/m0/s1.

What are the key properties of tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[(2-methylpyrazolo[1,5-a]pyridin-4-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 163230552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).