tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate

C50H60Cl2IN9O7 — CID 160514505

About tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate

tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate (PubChem CID 160514505) has the molecular formula C50H60Cl2IN9O7 and a molecular weight of 1096.90 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
• PubChem CID: 160514505
• Molecular Formula: C50H60Cl2IN9O7
• Molecular Weight: 1096.90 g/mol
• Exact Mass: 1095.30
• IUPAC Name: tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3c4ccccc4[nH]c(=O)c3n2Cc2ccccc2Cl)C1.CCOC(=O)c1c(I)nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl
• InChI: InChI=1S/C27H30ClN5O3.C23H30ClIN4O4/c1-27(2,3)36-26(35)29-18-10-8-14-32(16-18)25-31-22-19-11-5-7-13-21(19)30-24(34)23(22)33(25)15-17-9-4-6-12-20(17)28;1-5-32-20(30)18-19(25)27-21(29(18)13-15-9-6-7-11-17(15)24)28-12-8-10-16(14-28)26-22(31)33-23(2,3)4/h4-7,9,11-13,18H,8,10,14-16H2,1-3H3,(H,29,35)(H,30,34);6-7,9,11,16H,5,8,10,12-14H2,1-4H3,(H,26,31)/t18-;16-/m11/s1
• InChIKey: QTLXJQOUIPTTME-XRXIBTDESA-N
• XLogP: 9.93
• TPSA: 177.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.90
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate (CID 160514505) is tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The canonical SMILES for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3c4ccccc4[nH]c(=O)c3n2Cc2ccccc2Cl)C1.CCOC(=O)c1c(I)nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl.

What is the InChIKey of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The InChIKey is QTLXJQOUIPTTME-XRXIBTDESA-N. The full InChI is InChI=1S/C27H30ClN5O3.C23H30ClIN4O4/c1-27(2,3)36-26(35)29-18-10-8-14-32(16-18)25-31-22-19-11-5-7-13-21(19)30-24(34)23(22)33(25)15-17-9-4-6-12-20(17)28;1-5-32-20(30)18-19(25)27-21(29(18)13-15-9-6-7-11-17(15)24)28-12-8-10-16(14-28)26-22(31)33-23(2,3)4/h4-7,9,11-13,18H,8,10,14-16H2,1-3H3,(H,29,35)(H,30,34);6-7,9,11,16H,5,8,10,12-14H2,1-4H3,(H,26,31)/t18-;16-/m11/s1.

What are the key properties of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate has a molecular weight of 1096.90 g/mol, XLogP of 9.93, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-4-oxo-5H-imidazo[4,5-c]quinolin-2-yl]piperidin-3-yl]carbamate;ethyl 3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate is sourced from PubChem (CID 160514505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).