2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H39ClF3N3O10 — CID 70309674

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70309674) has the molecular formula C37H39ClF3N3O10 and a molecular weight of 778.18 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 70309674
• Molecular Formula: C37H39ClF3N3O10
• Molecular Weight: 778.18 g/mol
• Exact Mass: 777.23
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: O=C(OCCOCCON(O)O)N1CCC(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1
• InChI: InChI=1S/C37H39ClF3N3O10/c38-29-19-33-32(52-22-53-33)18-25(29)20-43(26-7-8-26)36(45)28-21-42(37(46)51-16-14-49-15-17-54-44(47)48)12-11-27(28)24-5-3-23(4-6-24)2-1-13-50-35-31(40)10-9-30(39)34(35)41/h3-6,9-10,18-19,26,47-48H,1-2,7-8,11-17,20-22H2
• InChIKey: IPWYDANJBPHQSX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 139.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.18
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70309674) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCCOCCON(O)O)N1CCC(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)=C(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C2CC2)C1.

What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IPWYDANJBPHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClF3N3O10/c38-29-19-33-32(52-22-53-33)18-25(29)20-43(26-7-8-26)36(45)28-21-42(37(46)51-16-14-49-15-17-54-44(47)48)12-11-27(28)24-5-3-23(4-6-24)2-1-13-50-35-31(40)10-9-30(39)34(35)41/h3-6,9-10,18-19,26,47-48H,1-2,7-8,11-17,20-22H2.

What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 778.18 g/mol, XLogP of 6.31, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylcarbamoyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70309674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).