2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile

C24H25N3O4 — CID 57144622

IUPAC2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1Oc1cccc(C[C@@H](CO)NC[C@@H](O)COc2ccccc2)c1
InChIInChI=1S/C24H25N3O4/c25-14-19-7-5-11-26-24(19)31-23-10-4-6-18(13-23)12-20(16-28)27-15-21(29)17-30-22-8-2-1-3-9-22/h1-11,13,20-21,27-29H,12,15-17H2/t20-,21+/m0/s1
InChIKeyADOFBMGCQNSETR-LEWJYISDSA-N
MW419.48 g/mol
LogP2.68
Rot. Bonds11

About 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile

2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 57144622) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile
PubChem CID57144622
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1Oc1cccc(C[C@@H](CO)NC[C@@H](O)COc2ccccc2)c1
InChIInChI=1S/C24H25N3O4/c25-14-19-7-5-11-26-24(19)31-23-10-4-6-18(13-23)12-20(16-28)27-15-21(29)17-30-22-8-2-1-3-9-22/h1-11,13,20-21,27-29H,12,15-17H2/t20-,21+/m0/s1
InChIKeyADOFBMGCQNSETR-LEWJYISDSA-N
XLogP2.68
TPSA107.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile (CID 57144622) is 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile is N#Cc1cccnc1Oc1cccc(C[C@@H](CO)NC[C@@H](O)COc2ccccc2)c1.
What is the InChIKey of 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is ADOFBMGCQNSETR-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25N3O4/c25-14-19-7-5-11-26-24(19)31-23-10-4-6-18(13-23)12-20(16-28)27-15-21(29)17-30-22-8-2-1-3-9-22/h1-11,13,20-21,27-29H,12,15-17H2/t20-,21+/m0/s1.
What are the key properties of 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile?
2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 419.48 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 57144622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).