tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate

C27H42N8O6 — CID 138705042

About tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 138705042) has the molecular formula C27H42N8O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 138705042
• Molecular Formula: C27H42N8O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.32
• IUPAC Name: tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: COc1cc(N)ncc1N1CCN[C@@H](CONc2cc(OC)c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CO)C3)cn2)C1
• InChI: InChI=1S/C27H42N8O6/c1-27(2,3)41-26(37)35-9-8-34(15-19(35)16-36)21-13-31-25(11-23(21)39-5)32-40-17-18-14-33(7-6-29-18)20-12-30-24(28)10-22(20)38-4/h10-13,18-19,29,36H,6-9,14-17H2,1-5H3,(H2,28,30)(H,31,32)/t18-,19-/m1/s1
• InChIKey: JYIANHHAPJUGOH-RTBURBONSA-N
• XLogP: 1.32
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 138705042) is tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate is COc1cc(N)ncc1N1CCN[C@@H](CONc2cc(OC)c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CO)C3)cn2)C1.

What is the InChIKey of tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is JYIANHHAPJUGOH-RTBURBONSA-N. The full InChI is InChI=1S/C27H42N8O6/c1-27(2,3)41-26(37)35-9-8-34(15-19(35)16-36)21-13-31-25(11-23(21)39-5)32-40-17-18-14-33(7-6-29-18)20-12-30-24(28)10-22(20)38-4/h10-13,18-19,29,36H,6-9,14-17H2,1-5H3,(H2,28,30)(H,31,32)/t18-,19-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 138705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).