3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile

C26H23N5O2 — CID 139446022

IUPAC3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile
SMILESC[C@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)CCN1c1cc(-c2cnccc2C#N)ccc1N
InChIInChI=1S/C26H23N5O2/c1-16-12-19(31-25(32)20-4-2-3-5-21(20)26(31)33)9-11-30(16)24-13-17(6-7-23(24)28)22-15-29-10-8-18(22)14-27/h2-8,10,13,15-16,19H,9,11-12,28H2,1H3/t16-,19-/m0/s1
InChIKeyOLYGOKFNQQJRGA-LPHOPBHVSA-N
MW437.50 g/mol
LogP3.86
Rot. Bonds3

About 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile

3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 139446022) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile
PubChem CID139446022
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile
SMILESC[C@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)CCN1c1cc(-c2cnccc2C#N)ccc1N
InChIInChI=1S/C26H23N5O2/c1-16-12-19(31-25(32)20-4-2-3-5-21(20)26(31)33)9-11-30(16)24-13-17(6-7-23(24)28)22-15-29-10-8-18(22)14-27/h2-8,10,13,15-16,19H,9,11-12,28H2,1H3/t16-,19-/m0/s1
InChIKeyOLYGOKFNQQJRGA-LPHOPBHVSA-N
XLogP3.86
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile (CID 139446022) is 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile is C[C@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)CCN1c1cc(-c2cnccc2C#N)ccc1N.
What is the InChIKey of 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is OLYGOKFNQQJRGA-LPHOPBHVSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-16-12-19(31-25(32)20-4-2-3-5-21(20)26(31)33)9-11-30(16)24-13-17(6-7-23(24)28)22-15-29-10-8-18(22)14-27/h2-8,10,13,15-16,19H,9,11-12,28H2,1H3/t16-,19-/m0/s1.
What are the key properties of 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile?
3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 437.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 139446022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).