tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate

C32H39N5O5 — CID 161289467

About tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 161289467) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 161289467
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccccn2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
• InChI: InChI=1S/C32H39N5O5/c1-31(2,3)41-29(39)35-26-12-10-22(25-9-7-8-14-33-25)19-23(26)20-28(38)27-13-11-24(21-34-27)36-15-17-37(18-16-36)30(40)42-32(4,5)6/h7-14,19,21H,15-18,20H2,1-6H3,(H,35,39)
• InChIKey: SFRQILQIRMABID-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate (CID 161289467) is tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccn2)cc1CC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.

What is the InChIKey of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is SFRQILQIRMABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-31(2,3)41-29(39)35-26-12-10-22(25-9-7-8-14-33-25)19-23(26)20-28(38)27-13-11-24(21-34-27)36-15-17-37(18-16-36)30(40)42-32(4,5)6/h7-14,19,21H,15-18,20H2,1-6H3,(H,35,39).

What are the key properties of tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 161289467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).