[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C20H27ClN2O2 — CID 167427365

IUPAC[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(C#Cc2cnc(Cl)cc2N2CCC(C)(CO)CC2)CCOCC1
InChIInChI=1S/C20H27ClN2O2/c1-19(7-11-25-12-8-19)4-3-16-14-22-18(21)13-17(16)23-9-5-20(2,15-24)6-10-23/h13-14,24H,5-12,15H2,1-2H3
InChIKeyJIHQFBDLCDVWRN-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.50
Rot. Bonds2

About [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167427365) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167427365
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(C#Cc2cnc(Cl)cc2N2CCC(C)(CO)CC2)CCOCC1
InChIInChI=1S/C20H27ClN2O2/c1-19(7-11-25-12-8-19)4-3-16-14-22-18(21)13-17(16)23-9-5-20(2,15-24)6-10-23/h13-14,24H,5-12,15H2,1-2H3
InChIKeyJIHQFBDLCDVWRN-UHFFFAOYSA-N
XLogP3.50
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167427365) is [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(C#Cc2cnc(Cl)cc2N2CCC(C)(CO)CC2)CCOCC1.
What is the InChIKey of [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is JIHQFBDLCDVWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-19(7-11-25-12-8-19)4-3-16-14-22-18(21)13-17(16)23-9-5-20(2,15-24)6-10-23/h13-14,24H,5-12,15H2,1-2H3.
What are the key properties of [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 362.90 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167427365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).