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

C23H26N4O4 — CID 66644086

IUPAC6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@H](O)CN2CCN(C(O)Cc3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O4/c1-15-18(4-5-19-20(15)14-31-23(19)30)21(28)13-26-6-8-27(9-7-26)22(29)10-17-3-2-16(11-24)12-25-17/h2-5,12,21-22,28-29H,6-10,13-14H2,1H3/t21-,22?/m1/s1
InChIKeyHGRYPLNKOYECJD-ZMFCMNQTSA-N
MW422.49 g/mol
LogP1.14
Rot. Bonds6

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

6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 66644086) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
PubChem CID66644086
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1c([C@H](O)CN2CCN(C(O)Cc3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O4/c1-15-18(4-5-19-20(15)14-31-23(19)30)21(28)13-26-6-8-27(9-7-26)22(29)10-17-3-2-16(11-24)12-25-17/h2-5,12,21-22,28-29H,6-10,13-14H2,1H3/t21-,22?/m1/s1
InChIKeyHGRYPLNKOYECJD-ZMFCMNQTSA-N
XLogP1.14
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile (CID 66644086) is 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile is Cc1c([C@H](O)CN2CCN(C(O)Cc3ccc(C#N)cn3)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is HGRYPLNKOYECJD-ZMFCMNQTSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-18(4-5-19-20(15)14-31-23(19)30)21(28)13-26-6-8-27(9-7-26)22(29)10-17-3-2-16(11-24)12-25-17/h2-5,12,21-22,28-29H,6-10,13-14H2,1H3/t21-,22?/m1/s1.
What are the key properties of 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 66644086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).