4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol

C18H23ClN2O2 — CID 167426727

IUPAC4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNc2cc(Cl)ncc2C#CC2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O2/c19-18-10-17(20-11-13-3-6-15(22)7-4-13)14(12-21-18)5-8-16-2-1-9-23-16/h10,12-13,15-16,22H,1-4,6-7,9,11H2,(H,20,21)
InChIKeyBTTCGLGENFSTAM-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.23
Rot. Bonds3

About 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol

4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol (PubChem CID 167426727) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
PubChem CID167426727
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNc2cc(Cl)ncc2C#CC2CCCO2)CC1
InChIInChI=1S/C18H23ClN2O2/c19-18-10-17(20-11-13-3-6-15(22)7-4-13)14(12-21-18)5-8-16-2-1-9-23-16/h10,12-13,15-16,22H,1-4,6-7,9,11H2,(H,20,21)
InChIKeyBTTCGLGENFSTAM-UHFFFAOYSA-N
XLogP3.23
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol (CID 167426727) is 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol is OC1CCC(CNc2cc(Cl)ncc2C#CC2CCCO2)CC1.
What is the InChIKey of 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is BTTCGLGENFSTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-18-10-17(20-11-13-3-6-15(22)7-4-13)14(12-21-18)5-8-16-2-1-9-23-16/h10,12-13,15-16,22H,1-4,6-7,9,11H2,(H,20,21).
What are the key properties of 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol?
4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 334.85 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-[2-(oxolan-2-yl)ethynyl]-4-pyridinyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 167426727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).