[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone

C16H21N3O2 — CID 107524952

IUPAC[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ncccc2C#CCN)CC1
InChIInChI=1S/C16H21N3O2/c1-16(21)7-4-11-19(12-8-16)15(20)14-13(5-2-9-17)6-3-10-18-14/h3,6,10,21H,4,7-9,11-12,17H2,1H3
InChIKeyBCOZUTJZYBIQHL-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.77
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone

[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107524952) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107524952
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ncccc2C#CCN)CC1
InChIInChI=1S/C16H21N3O2/c1-16(21)7-4-11-19(12-8-16)15(20)14-13(5-2-9-17)6-3-10-18-14/h3,6,10,21H,4,7-9,11-12,17H2,1H3
InChIKeyBCOZUTJZYBIQHL-UHFFFAOYSA-N
XLogP0.77
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone
CID 107524532
[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107523279
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 107524415
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107524939
[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407258
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 107524914
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 107524277
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 107523740
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 107407252
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone
CID 107524658
(3,3-dimethylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522862
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107524952) is [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ncccc2C#CCN)CC1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is BCOZUTJZYBIQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(21)7-4-11-19(12-8-16)15(20)14-13(5-2-9-17)6-3-10-18-14/h3,6,10,21H,4,7-9,11-12,17H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107524952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).