[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone

C16H21N3O2 — CID 63615088

IUPAC[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cncc(C#CCO)c2)CC1(C)C
InChIInChI=1S/C16H21N3O2/c1-16(2)12-19(7-6-18(16)3)15(21)14-9-13(5-4-8-20)10-17-11-14/h9-11,20H,6-8,12H2,1-3H3
InChIKeyKPTLXSQCXVJDPT-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.59
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 63615088) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID63615088
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cncc(C#CCO)c2)CC1(C)C
InChIInChI=1S/C16H21N3O2/c1-16(2)12-19(7-6-18(16)3)15(21)14-9-13(5-4-8-20)10-17-11-14/h9-11,20H,6-8,12H2,1-3H3
InChIKeyKPTLXSQCXVJDPT-UHFFFAOYSA-N
XLogP0.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 81108090
4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891749
[4-(1-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 106837183
1,3-dihydroisoindol-2-yl-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 62230536
(3,5-dihydroxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107703961
(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63635890
[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 139599021
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837192
[5-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 24734376
(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 114037418
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799401
1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
CID 103357674

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 63615088) is [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cncc(C#CCO)c2)CC1(C)C.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is KPTLXSQCXVJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2)12-19(7-6-18(16)3)15(21)14-9-13(5-4-8-20)10-17-11-14/h9-11,20H,6-8,12H2,1-3H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63615088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).