3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol

C22H23N3O3 — CID 142479819

IUPAC3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol
SMILESC[C@H](O)c1nccn1Cc1ccc(C#Cc2ccc(OCCCO)cc2)cn1
InChIInChI=1S/C22H23N3O3/c1-17(27)22-23-11-12-25(22)16-20-8-5-19(15-24-20)4-3-18-6-9-21(10-7-18)28-14-2-13-26/h5-12,15,17,26-27H,2,13-14,16H2,1H3/t17-/m0/s1
InChIKeyZUXZNGMPRILBMY-KRWDZBQOSA-N
MW377.44 g/mol
LogP2.54
Rot. Bonds7

About 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol

3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol (PubChem CID 142479819) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol
PubChem CID142479819
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol
SMILESC[C@H](O)c1nccn1Cc1ccc(C#Cc2ccc(OCCCO)cc2)cn1
InChIInChI=1S/C22H23N3O3/c1-17(27)22-23-11-12-25(22)16-20-8-5-19(15-24-20)4-3-18-6-9-21(10-7-18)28-14-2-13-26/h5-12,15,17,26-27H,2,13-14,16H2,1H3/t17-/m0/s1
InChIKeyZUXZNGMPRILBMY-KRWDZBQOSA-N
XLogP2.54
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol (CID 142479819) is 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol is C[C@H](O)c1nccn1Cc1ccc(C#Cc2ccc(OCCCO)cc2)cn1.
What is the InChIKey of 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol?
The InChIKey is ZUXZNGMPRILBMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-17(27)22-23-11-12-25(22)16-20-8-5-19(15-24-20)4-3-18-6-9-21(10-7-18)28-14-2-13-26/h5-12,15,17,26-27H,2,13-14,16H2,1H3/t17-/m0/s1.
What are the key properties of 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol?
3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol has a molecular weight of 377.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[6-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-3-pyridinyl]ethynyl]phenoxy]propan-1-ol is sourced from PubChem (CID 142479819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).