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

C28H28N4O3 — CID 78114173

IUPAC6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESCc1c(C(O)CN2CCC(CNc3ccc(C#N)cn3)(c3ccccc3)C2)ccc2c1COC2=O
InChIInChI=1S/C28H28N4O3/c1-19-22(8-9-23-24(19)16-35-27(23)34)25(33)15-32-12-11-28(18-32,21-5-3-2-4-6-21)17-31-26-10-7-20(13-29)14-30-26/h2-10,14,25,33H,11-12,15-18H2,1H3,(H,30,31)
InChIKeyCEDARGZHXVGYIU-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.72
Rot. Bonds7

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

6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 78114173) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
PubChem CID78114173
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESCc1c(C(O)CN2CCC(CNc3ccc(C#N)cn3)(c3ccccc3)C2)ccc2c1COC2=O
InChIInChI=1S/C28H28N4O3/c1-19-22(8-9-23-24(19)16-35-27(23)34)25(33)15-32-12-11-28(18-32,21-5-3-2-4-6-21)17-31-26-10-7-20(13-29)14-30-26/h2-10,14,25,33H,11-12,15-18H2,1H3,(H,30,31)
InChIKeyCEDARGZHXVGYIU-UHFFFAOYSA-N
XLogP3.72
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (CID 78114173) is 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is Cc1c(C(O)CN2CCC(CNc3ccc(C#N)cn3)(c3ccccc3)C2)ccc2c1COC2=O.
What is the InChIKey of 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is CEDARGZHXVGYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-22(8-9-23-24(19)16-35-27(23)34)25(33)15-32-12-11-28(18-32,21-5-3-2-4-6-21)17-31-26-10-7-20(13-29)14-30-26/h2-10,14,25,33H,11-12,15-18H2,1H3,(H,30,31).
What are the key properties of 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 468.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 78114173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).