bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C47H55F4N5O16 — CID 59391881

About bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 59391881) has the molecular formula C47H55F4N5O16 and a molecular weight of 1021.97 g/mol. Its IUPAC name is bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 59391881
• Molecular Formula: C47H55F4N5O16
• Molecular Weight: 1021.97 g/mol
• Exact Mass: 1021.36
• IUPAC Name: bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: COc1ccc(CN(C(=O)C2=C(c3ccc(OCCCCOc4ccc(C(F)(F)F)cc4F)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)cc1C
• InChI: InChI=1S/C47H55F4N5O16/c1-31-25-32(5-13-41(31)64-2)28-53(35-9-10-35)44(57)43-38(33-6-11-37(12-7-33)67-15-3-4-16-68-42-14-8-34(26-39(42)48)47(49,50)51)27-36-29-52(45(58)69-21-17-65-19-23-71-55(60)61)30-40(43)54(36)46(59)70-22-18-66-20-24-72-56(62)63/h5-8,11-14,25-26,35-36,40H,3-4,9-10,15-24,27-30H2,1-2H3
• InChIKey: KRPDAWSYFVNDQY-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 230.28 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.97
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The IUPAC name of bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 59391881) is bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

What is the SMILES notation for bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The canonical SMILES for bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is COc1ccc(CN(C(=O)C2=C(c3ccc(OCCCCOc4ccc(C(F)(F)F)cc4F)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)cc1C.

What is the InChIKey of bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is KRPDAWSYFVNDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F4N5O16/c1-31-25-32(5-13-41(31)64-2)28-53(35-9-10-35)44(57)43-38(33-6-11-37(12-7-33)67-15-3-4-16-68-42-14-8-34(26-39(42)48)47(49,50)51)27-36-29-52(45(58)69-21-17-65-19-23-71-55(60)61)30-40(43)54(36)46(59)70-22-18-66-20-24-72-56(62)63/h5-8,11-14,25-26,35-36,40H,3-4,9-10,15-24,27-30H2,1-2H3.

What are the key properties of bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 1021.97 g/mol, XLogP of 6.83, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(2-nitrooxyethoxy)ethyl] 6-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]carbamoyl]-7-[4-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 59391881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).