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

C25H30N4O4 — CID 71565860

IUPAC6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CCCCC2CNCC(O)c2ccc(C#N)cn2)ccc2c1COC2=O
InChIInChI=1S/C25H30N4O4/c1-16-19(6-7-20-21(16)15-33-25(20)32)24(31)14-29-9-3-2-4-18(29)12-27-13-23(30)22-8-5-17(10-26)11-28-22/h5-8,11,18,23-24,27,30-31H,2-4,9,12-15H2,1H3/t18?,23?,24-/m0/s1
InChIKeyMDGLBWJQRUDEDM-WQMGSUCASA-N
MW450.54 g/mol
LogP2.14
Rot. Bonds8

About 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile (PubChem CID 71565860) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 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]piperidin-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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
PubChem CID71565860
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@@H](O)CN2CCCCC2CNCC(O)c2ccc(C#N)cn2)ccc2c1COC2=O
InChIInChI=1S/C25H30N4O4/c1-16-19(6-7-20-21(16)15-33-25(20)32)24(31)14-29-9-3-2-4-18(29)12-27-13-23(30)22-8-5-17(10-26)11-28-22/h5-8,11,18,23-24,27,30-31H,2-4,9,12-15H2,1H3/t18?,23?,24-/m0/s1
InChIKeyMDGLBWJQRUDEDM-WQMGSUCASA-N
XLogP2.14
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.14
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]piperidin-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]piperidin-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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile (CID 71565860) is 6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-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]piperidin-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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile is Cc1c([C@@H](O)CN2CCCCC2CNCC(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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile?
The InChIKey is MDGLBWJQRUDEDM-WQMGSUCASA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-19(6-7-20-21(16)15-33-25(20)32)24(31)14-29-9-3-2-4-18(29)12-27-13-23(30)22-8-5-17(10-26)11-28-22/h5-8,11,18,23-24,27,30-31H,2-4,9,12-15H2,1H3/t18?,23?,24-/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]piperidin-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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 2.14, 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]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71565860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).