1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate

C33H45N5O5 — CID 66890101

About 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate (PubChem CID 66890101) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate
• PubChem CID: 66890101
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate
• SMILES: CCOC(=O)C1(Cc2cc(OCc3ccccc3)cc(Nc3ccnn3C(C)(C)C)n2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H45N5O5/c1-8-41-29(39)33(15-18-37(19-16-33)30(40)43-32(5,6)7)22-25-20-26(42-23-24-12-10-9-11-13-24)21-27(35-25)36-28-14-17-34-38(28)31(2,3)4/h9-14,17,20-21H,8,15-16,18-19,22-23H2,1-7H3,(H,35,36)
• InChIKey: RQXDKUQGRGDYNX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate (CID 66890101) is 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(Cc2cc(OCc3ccccc3)cc(Nc3ccnn3C(C)(C)C)n2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate?

The InChIKey is RQXDKUQGRGDYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-8-41-29(39)33(15-18-37(19-16-33)30(40)43-32(5,6)7)22-25-20-26(42-23-24-12-10-9-11-13-24)21-27(35-25)36-28-14-17-34-38(28)31(2,3)4/h9-14,17,20-21H,8,15-16,18-19,22-23H2,1-7H3,(H,35,36).

What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate?

1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 591.75 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 66890101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).