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

C27H32N2O3 — CID 10320608

IUPAC[4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESC[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIInChI=1S/C27H32N2O3/c1-19-3-4-20(2)29(19)12-11-25-18-24-17-23(9-10-26(24)32-25)21-5-7-22(8-6-21)27(30)28-13-15-31-16-14-28/h5-10,17-20H,3-4,11-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyBQAYROGJKLQKEO-WOJBJXKFSA-N
MW432.56 g/mol
LogP4.99
Rot. Bonds5

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

[4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 10320608) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID10320608
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name[4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESC[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIInChI=1S/C27H32N2O3/c1-19-3-4-20(2)29(19)12-11-25-18-24-17-23(9-10-26(24)32-25)21-5-7-22(8-6-21)27(30)28-13-15-31-16-14-28/h5-10,17-20H,3-4,11-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyBQAYROGJKLQKEO-WOJBJXKFSA-N
XLogP4.99
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone (CID 10320608) is [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone is C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1.
What is the InChIKey of [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is BQAYROGJKLQKEO-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-19-3-4-20(2)29(19)12-11-25-18-24-17-23(9-10-26(24)32-25)21-5-7-22(8-6-21)27(30)28-13-15-31-16-14-28/h5-10,17-20H,3-4,11-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone?
[4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 432.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10320608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).