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

C28H36N6O5 — CID 67959731

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

tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate (PubChem CID 67959731) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate
• PubChem CID: 67959731
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: tert-butyl 5-carbamoyl-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(C(N)=O)cc34)n2)CC1
• InChI: InChI=1S/C28H36N6O5/c1-27(2,3)38-25(36)31-18-9-11-33(12-10-18)23-15-30-14-21(32-23)20-16-34(26(37)39-28(4,5)6)22-8-7-17(24(29)35)13-19(20)22/h7-8,13-16,18H,9-12H2,1-6H3,(H2,29,35)(H,31,36)
• InChIKey: ZFMWKMILCGBGED-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 141.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate (CID 67959731) is tert-butyl 5-carbamoyl-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-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-carbamoyl-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(C(N)=O)cc34)n2)CC1.

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

The InChIKey is ZFMWKMILCGBGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-27(2,3)38-25(36)31-18-9-11-33(12-10-18)23-15-30-14-21(32-23)20-16-34(26(37)39-28(4,5)6)22-8-7-17(24(29)35)13-19(20)22/h7-8,13-16,18H,9-12H2,1-6H3,(H2,29,35)(H,31,36).

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

tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 67959731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).