6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole

C31H43N3O5 — CID 45137751

IUPAC6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESCOC[C@H]1CCCN1CCCOc1ccc(-c2nc3ccc(OCCCN4CCC[C@@H]4COC)cc3o2)cc1
InChIInChI=1S/C31H43N3O5/c1-35-22-25-7-3-15-33(25)17-5-19-37-27-11-9-24(10-12-27)31-32-29-14-13-28(21-30(29)39-31)38-20-6-18-34-16-4-8-26(34)23-36-2/h9-14,21,25-26H,3-8,15-20,22-23H2,1-2H3/t25-,26-/m1/s1
InChIKeyLFPGDMCKWMNOOV-CLJLJLNGSA-N
MW537.70 g/mol
LogP5.25
Rot. Bonds15

About 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole

6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole (PubChem CID 45137751) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
PubChem CID45137751
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESCOC[C@H]1CCCN1CCCOc1ccc(-c2nc3ccc(OCCCN4CCC[C@@H]4COC)cc3o2)cc1
InChIInChI=1S/C31H43N3O5/c1-35-22-25-7-3-15-33(25)17-5-19-37-27-11-9-24(10-12-27)31-32-29-14-13-28(21-30(29)39-31)38-20-6-18-34-16-4-8-26(34)23-36-2/h9-14,21,25-26H,3-8,15-20,22-23H2,1-2H3/t25-,26-/m1/s1
InChIKeyLFPGDMCKWMNOOV-CLJLJLNGSA-N
XLogP5.25
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole (CID 45137751) is 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole is COC[C@H]1CCCN1CCCOc1ccc(-c2nc3ccc(OCCCN4CCC[C@@H]4COC)cc3o2)cc1.
What is the InChIKey of 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is LFPGDMCKWMNOOV-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-35-22-25-7-3-15-33(25)17-5-19-37-27-11-9-24(10-12-27)31-32-29-14-13-28(21-30(29)39-31)38-20-6-18-34-16-4-8-26(34)23-36-2/h9-14,21,25-26H,3-8,15-20,22-23H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 537.70 g/mol, XLogP of 5.25, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]-2-[4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 45137751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).