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

C37H44N6O4 — CID 163230843

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

tert-butyl 2-[[4-[6-[(2-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 163230843) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(2-ethylindazol-6-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-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 163230843
• Molecular Formula: C37H44N6O4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.34
• IUPAC Name: tert-butyl 2-[[4-[6-[(2-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CCn1cc2ccc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC(C)(C)C)cc6n5C[C@@H]5CCO5)CC4)n3)cc2n1
• InChI: InChI=1S/C37H44N6O4/c1-5-42-21-28-10-9-25(19-32(28)40-42)24-46-35-8-6-7-30(39-35)26-13-16-41(17-14-26)23-34-38-31-12-11-27(36(44)47-37(2,3)4)20-33(31)43(34)22-29-15-18-45-29/h6-12,19-21,26,29H,5,13-18,22-24H2,1-4H3/t29-/m0/s1
• InChIKey: AQVSPJQFVLCYCV-LJAQVGFWSA-N
• XLogP: 6.50
• TPSA: 96.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	6.50
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-ethylindazol-6-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-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 163230843) is tert-butyl 2-[[4-[6-[(2-ethylindazol-6-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-ethylindazol-6-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-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCn1cc2ccc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC(C)(C)C)cc6n5C[C@@H]5CCO5)CC4)n3)cc2n1.

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

The InChIKey is AQVSPJQFVLCYCV-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-5-42-21-28-10-9-25(19-32(28)40-42)24-46-35-8-6-7-30(39-35)26-13-16-41(17-14-26)23-34-38-31-12-11-27(36(44)47-37(2,3)4)20-33(31)43(34)22-29-15-18-45-29/h6-12,19-21,26,29H,5,13-18,22-24H2,1-4H3/t29-/m0/s1.

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

tert-butyl 2-[[4-[6-[(2-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 6.50, 10 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-ethylindazol-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 163230843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).