[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate

C45H63N5O9 — CID 176656331

About [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate

[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate (PubChem CID 176656331) has the molecular formula C45H63N5O9 and a molecular weight of 818.02 g/mol. Its IUPAC name is [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
• PubChem CID: 176656331
• Molecular Formula: C45H63N5O9
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.46
• IUPAC Name: [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
• SMILES: CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4cccc(NC(=O)OC(C)(C)C)c4)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H63N5O9/c1-16-17-21-33-48-34-35(49(33)27-45(14,15)59-40(54)58-44(11,12)13)31-23-22-29(24-28-19-18-20-30(25-28)46-37(51)55-41(2,3)4)26-32(31)47-36(34)50(38(52)56-42(5,6)7)39(53)57-43(8,9)10/h18-20,22-23,25-26H,16-17,21,24,27H2,1-15H3,(H,46,51)
• InChIKey: KWQIYHATYWBYPB-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 160.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The IUPAC name of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate (CID 176656331) is [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate.

What is the SMILES notation for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The canonical SMILES for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate is CCCCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3cc(Cc4cccc(NC(=O)OC(C)(C)C)c4)ccc3c2n1CC(C)(C)OC(=O)OC(C)(C)C.

What is the InChIKey of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

The InChIKey is KWQIYHATYWBYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N5O9/c1-16-17-21-33-48-34-35(49(33)27-45(14,15)59-40(54)58-44(11,12)13)31-23-22-29(24-28-19-18-20-30(25-28)46-37(51)55-41(2,3)4)26-32(31)47-36(34)50(38(52)56-42(5,6)7)39(53)57-43(8,9)10/h18-20,22-23,25-26H,16-17,21,24,27H2,1-15H3,(H,46,51).

What are the key properties of [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate?

[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate has a molecular weight of 818.02 g/mol, XLogP of 11.27, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-butyl-7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 176656331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).