[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone

C17H23N3O — CID 107524532

IUPAC[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ncccc2C#CCN)CC1
InChIInChI=1S/C17H23N3O/c1-17(2)8-5-12-20(13-9-17)16(21)15-14(6-3-10-18)7-4-11-19-15/h4,7,11H,5,8-10,12-13,18H2,1-2H3
InChIKeyHFIXMIPQQSWKCP-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.04
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone

[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 107524532) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone
PubChem CID107524532
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ncccc2C#CCN)CC1
InChIInChI=1S/C17H23N3O/c1-17(2)8-5-12-20(13-9-17)16(21)15-14(6-3-10-18)7-4-11-19-15/h4,7,11H,5,8-10,12-13,18H2,1-2H3
InChIKeyHFIXMIPQQSWKCP-UHFFFAOYSA-N
XLogP2.04
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-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-hydroxy-4-methylazepan-1-yl)methanone
CID 107524952
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 107524415
(3,3-dimethylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522862
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107524939
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 107524914
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 107523740
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-aminoprop-1-ynyl)-2-pyridinyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 107524277
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 107523595
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107523279
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-methylpyridine-2-carboxamide
CID 107524822

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone (CID 107524532) is [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ncccc2C#CCN)CC1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is HFIXMIPQQSWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2)8-5-12-20(13-9-17)16(21)15-14(6-3-10-18)7-4-11-19-15/h4,7,11H,5,8-10,12-13,18H2,1-2H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 107524532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).