[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H25N5O2 — CID 90654350

IUPAC[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)nc3)CC[C@H]2C)c1
InChIInChI=1S/C24H25N5O2/c1-17-3-10-23(29-26-11-12-27-29)22(13-17)24(31)28-15-20(5-4-18(28)2)7-6-19-8-9-21(16-30)25-14-19/h3,8-14,18,20,30H,4-5,15-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyHRLLGQMGIBLYAJ-QUCCMNQESA-N
MW415.50 g/mol
LogP2.76
Rot. Bonds3

About [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90654350) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90654350
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)nc3)CC[C@H]2C)c1
InChIInChI=1S/C24H25N5O2/c1-17-3-10-23(29-26-11-12-27-29)22(13-17)24(31)28-15-20(5-4-18(28)2)7-6-19-8-9-21(16-30)25-14-19/h3,8-14,18,20,30H,4-5,15-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyHRLLGQMGIBLYAJ-QUCCMNQESA-N
XLogP2.76
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90654350) is [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)nc3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HRLLGQMGIBLYAJ-QUCCMNQESA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17-3-10-23(29-26-11-12-27-29)22(13-17)24(31)28-15-20(5-4-18(28)2)7-6-19-8-9-21(16-30)25-14-19/h3,8-14,18,20,30H,4-5,15-16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 415.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90654350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).