5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C27H32N2O6 — CID 71565721

IUPAC5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CNCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O
InChIInChI=1S/C27H32N2O6/c1-15-18(5-7-20-22(15)13-34-26(20)32)24(30)11-28-10-17-4-3-9-29(17)12-25(31)19-6-8-21-23(16(19)2)14-35-27(21)33/h5-8,17,24-25,28,30-31H,3-4,9-14H2,1-2H3/t17?,24-,25-/m0/s1
InChIKeyXILVOFIUCIPGKQ-GSIQFNFPSA-N
MW480.56 g/mol
LogP2.47
Rot. Bonds8

About 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71565721) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71565721
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CNCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O
InChIInChI=1S/C27H32N2O6/c1-15-18(5-7-20-22(15)13-34-26(20)32)24(30)11-28-10-17-4-3-9-29(17)12-25(31)19-6-8-21-23(16(19)2)14-35-27(21)33/h5-8,17,24-25,28,30-31H,3-4,9-14H2,1-2H3/t17?,24-,25-/m0/s1
InChIKeyXILVOFIUCIPGKQ-GSIQFNFPSA-N
XLogP2.47
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71565721) is 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CNCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is XILVOFIUCIPGKQ-GSIQFNFPSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-15-18(5-7-20-22(15)13-34-26(20)32)24(30)11-28-10-17-4-3-9-29(17)12-25(31)19-6-8-21-23(16(19)2)14-35-27(21)33/h5-8,17,24-25,28,30-31H,3-4,9-14H2,1-2H3/t17?,24-,25-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 480.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).