[4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone

C25H28N2O4 — CID 10093599

IUPAC[4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc3oc(CCN4CC[C@@H](O)C4)cc3c2)cc1)N1CCOCC1
InChIInChI=1S/C25H28N2O4/c28-22-7-9-26(17-22)10-8-23-16-21-15-20(5-6-24(21)31-23)18-1-3-19(4-2-18)25(29)27-11-13-30-14-12-27/h1-6,15-16,22,28H,7-14,17H2/t22-/m1/s1
InChIKeySCEIICQFBQDVDO-JOCHJYFZSA-N
MW420.51 g/mol
LogP3.18
Rot. Bonds5

About [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone

[4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 10093599) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID10093599
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc3oc(CCN4CC[C@@H](O)C4)cc3c2)cc1)N1CCOCC1
InChIInChI=1S/C25H28N2O4/c28-22-7-9-26(17-22)10-8-23-16-21-15-20(5-6-24(21)31-23)18-1-3-19(4-2-18)25(29)27-11-13-30-14-12-27/h1-6,15-16,22,28H,7-14,17H2/t22-/m1/s1
InChIKeySCEIICQFBQDVDO-JOCHJYFZSA-N
XLogP3.18
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone (CID 10093599) is [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc3oc(CCN4CC[C@@H](O)C4)cc3c2)cc1)N1CCOCC1.
What is the InChIKey of [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is SCEIICQFBQDVDO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-22-7-9-26(17-22)10-8-23-16-21-15-20(5-6-24(21)31-23)18-1-3-19(4-2-18)25(29)27-11-13-30-14-12-27/h1-6,15-16,22,28H,7-14,17H2/t22-/m1/s1.
What are the key properties of [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
[4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 420.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10093599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).