tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate

C27H36N6O4 — CID 67960143

About tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate

tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate (PubChem CID 67960143) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate
• PubChem CID: 67960143
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3cn(C(=O)OC(C)(C)C)c4ccc(N)cc34)n2)CC1
• InChI: InChI=1S/C27H36N6O4/c1-26(2,3)36-24(34)30-18-9-11-32(12-10-18)23-15-29-14-21(31-23)20-16-33(25(35)37-27(4,5)6)22-8-7-17(28)13-19(20)22/h7-8,13-16,18H,9-12,28H2,1-6H3,(H,30,34)
• InChIKey: MFWOUCPXLUYXOM-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate?

The IUPAC name of tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate (CID 67960143) is tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3cn(C(=O)OC(C)(C)C)c4ccc(N)cc34)n2)CC1.

What is the InChIKey of tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate?

The InChIKey is MFWOUCPXLUYXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-26(2,3)36-24(34)30-18-9-11-32(12-10-18)23-15-29-14-21(31-23)20-16-33(25(35)37-27(4,5)6)22-8-7-17(28)13-19(20)22/h7-8,13-16,18H,9-12,28H2,1-6H3,(H,30,34).

What are the key properties of tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate?

tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 67960143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).