[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

C16H21N3O2 — CID 106837192

IUPAC[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cncc(C#CCN)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-12(20)14-4-7-19(8-5-14)16(21)15-9-13(3-2-6-17)10-18-11-15/h9-12,14,20H,4-8,17H2,1H3
InChIKeyAKYJGUFOMZPDKH-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.62
Rot. Bonds2

About [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 106837192) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID106837192
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cncc(C#CCN)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-12(20)14-4-7-19(8-5-14)16(21)15-9-13(3-2-6-17)10-18-11-15/h9-12,14,20H,4-8,17H2,1H3
InChIKeyAKYJGUFOMZPDKH-UHFFFAOYSA-N
XLogP0.62
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 106837183
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799401
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107524939
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 112625849
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
(4-hydroxy-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 81108090
(5-hydroxy-3-pyridinyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711801
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
5-(3-aminoprop-1-ynyl)-N-(2-propan-2-yloxyethyl)pyridine-3-carboxamide
CID 104764922
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 64520429
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
[3-(aminomethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 102978293

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 106837192) is [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cncc(C#CCN)c2)CC1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is AKYJGUFOMZPDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(20)14-4-7-19(8-5-14)16(21)15-9-13(3-2-6-17)10-18-11-15/h9-12,14,20H,4-8,17H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 287.36 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106837192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).