[(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate

C41H45F3N4O6 — CID 87393248

About [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate

[(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate (PubChem CID 87393248) has the molecular formula C41H45F3N4O6 and a molecular weight of 746.83 g/mol. Its IUPAC name is [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate
• PubChem CID: 87393248
• Molecular Formula: C41H45F3N4O6
• Molecular Weight: 746.83 g/mol
• Exact Mass: 746.33
• IUPAC Name: [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate
• SMILES: Cc1cccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@H]3CN(C(=O)C4C[C@@H](OC=O)CN4)C[C@H]2N3)C2CC2)c1
• InChI: InChI=1S/C41H45F3N4O6/c1-25-4-2-6-30(18-25)52-17-15-48(29-11-12-29)41(51)37-32(19-28-22-47(23-36(37)46-28)40(50)35-20-31(21-45-35)54-24-49)27-9-7-26(8-10-27)5-3-16-53-39-34(43)14-13-33(42)38(39)44/h2,4,6-10,13-14,18,24,28-29,31,35-36,45-46H,3,5,11-12,15-17,19-23H2,1H3/t28-,31+,35?,36+/m0/s1
• InChIKey: MCSVGPLLXBAQRW-MFHLKHKZSA-N
• XLogP: 4.72
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate?

The IUPAC name of [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate (CID 87393248) is [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate.

What is the SMILES notation for [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate?

The canonical SMILES for [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate is Cc1cccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@H]3CN(C(=O)C4C[C@@H](OC=O)CN4)C[C@H]2N3)C2CC2)c1.

What is the InChIKey of [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate?

The InChIKey is MCSVGPLLXBAQRW-MFHLKHKZSA-N. The full InChI is InChI=1S/C41H45F3N4O6/c1-25-4-2-6-30(18-25)52-17-15-48(29-11-12-29)41(51)37-32(19-28-22-47(23-36(37)46-28)40(50)35-20-31(21-45-35)54-24-49)27-9-7-26(8-10-27)5-3-16-53-39-34(43)14-13-33(42)38(39)44/h2,4,6-10,13-14,18,24,28-29,31,35-36,45-46H,3,5,11-12,15-17,19-23H2,1H3/t28-,31+,35?,36+/m0/s1.

What are the key properties of [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate?

[(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate has a molecular weight of 746.83 g/mol, XLogP of 4.72, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 87393248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).