benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate

C32H45N5O5 — CID 59176433

About benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate

benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate (PubChem CID 59176433) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
• PubChem CID: 59176433
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
• SMILES: CN(CC1CN(C(=O)CCCNC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1)C1CCCc2cccnc21
• InChI: InChI=1S/C32H45N5O5/c1-32(2,3)42-30(39)34-18-10-16-28(38)36-19-20-37(31(40)41-23-24-11-6-5-7-12-24)26(22-36)21-35(4)27-15-8-13-25-14-9-17-33-29(25)27/h5-7,9,11-12,14,17,26-27H,8,10,13,15-16,18-23H2,1-4H3,(H,34,39)
• InChIKey: CIGAHFUDPZOPBW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate (CID 59176433) is benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate is CN(CC1CN(C(=O)CCCNC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1)C1CCCc2cccnc21.

What is the InChIKey of benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate?

The InChIKey is CIGAHFUDPZOPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5/c1-32(2,3)42-30(39)34-18-10-16-28(38)36-19-20-37(31(40)41-23-24-11-6-5-7-12-24)26(22-36)21-35(4)27-15-8-13-25-14-9-17-33-29(25)27/h5-7,9,11-12,14,17,26-27H,8,10,13,15-16,18-23H2,1-4H3,(H,34,39).

What are the key properties of benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate?

benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59176433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).