3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C48H48Cl3F3N4O9 — CID 59391899

About 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 59391899) has the molecular formula C48H48Cl3F3N4O9 and a molecular weight of 988.28 g/mol. Its IUPAC name is 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 59391899
• Molecular Formula: C48H48Cl3F3N4O9
• Molecular Weight: 988.28 g/mol
• Exact Mass: 986.24
• IUPAC Name: 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: Cc1ccc(CCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CC3CN(C(=O)Oc4cccc(CO[N+](=O)[O-])c4)CC2N3C(=O)OC(C)(C)C(Cl)(Cl)Cl)C2CC2)cc1
• InChI: InChI=1S/C48H48Cl3F3N4O9/c1-29-9-11-31(12-10-29)21-22-56(34-17-18-34)44(59)41-37(33-15-13-30(14-16-33)7-5-23-64-43-39(53)20-19-38(52)42(43)54)25-35-26-55(27-40(41)57(35)46(61)67-47(2,3)48(49,50)51)45(60)66-36-8-4-6-32(24-36)28-65-58(62)63/h4,6,8-16,19-20,24,34-35,40H,5,7,17-18,21-23,25-28H2,1-3H3
• InChIKey: JIPPTCOMKSBOTE-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 140.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.28
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The IUPAC name of 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 59391899) is 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

What is the SMILES notation for 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The canonical SMILES for 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is Cc1ccc(CCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CC3CN(C(=O)Oc4cccc(CO[N+](=O)[O-])c4)CC2N3C(=O)OC(C)(C)C(Cl)(Cl)Cl)C2CC2)cc1.

What is the InChIKey of 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is JIPPTCOMKSBOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Cl3F3N4O9/c1-29-9-11-31(12-10-29)21-22-56(34-17-18-34)44(59)41-37(33-15-13-30(14-16-33)7-5-23-64-43-39(53)20-19-38(52)42(43)54)25-35-26-55(27-40(41)57(35)46(61)67-47(2,3)48(49,50)51)45(60)66-36-8-4-6-32(24-36)28-65-58(62)63/h4,6,8-16,19-20,24,34-35,40H,5,7,17-18,21-23,25-28H2,1-3H3.

What are the key properties of 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 988.28 g/mol, XLogP of 10.36, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[3-(nitrooxymethyl)phenyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 59391899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).