6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile

C24H28N4O4 — CID 71565788

IUPAC6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CCCC2CNCC(O)c2ccc(C#N)cn2)ccc2c1COC2=O
InChIInChI=1S/C24H28N4O4/c1-15-18(5-6-19-20(15)14-32-24(19)31)23(30)13-28-8-2-3-17(28)11-26-12-22(29)21-7-4-16(9-25)10-27-21/h4-7,10,17,22-23,26,29-30H,2-3,8,11-14H2,1H3/t17?,22?,23-/m0/s1
InChIKeyKSZLJGWGOBCATQ-KGBGCIRMSA-N
MW436.51 g/mol
LogP1.75
Rot. Bonds8

About 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile

6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile (PubChem CID 71565788) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
PubChem CID71565788
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CCCC2CNCC(O)c2ccc(C#N)cn2)ccc2c1COC2=O
InChIInChI=1S/C24H28N4O4/c1-15-18(5-6-19-20(15)14-32-24(19)31)23(30)13-28-8-2-3-17(28)11-26-12-22(29)21-7-4-16(9-25)10-27-21/h4-7,10,17,22-23,26,29-30H,2-3,8,11-14H2,1H3/t17?,22?,23-/m0/s1
InChIKeyKSZLJGWGOBCATQ-KGBGCIRMSA-N
XLogP1.75
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile (CID 71565788) is 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile is Cc1c([C@@H](O)CN2CCCC2CNCC(O)c2ccc(C#N)cn2)ccc2c1COC2=O.
What is the InChIKey of 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile?
The InChIKey is KSZLJGWGOBCATQ-KGBGCIRMSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15-18(5-6-19-20(15)14-32-24(19)31)23(30)13-28-8-2-3-17(28)11-26-12-22(29)21-7-4-16(9-25)10-27-21/h4-7,10,17,22-23,26,29-30H,2-3,8,11-14H2,1H3/t17?,22?,23-/m0/s1.
What are the key properties of 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile?
6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71565788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).