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

C16H21N3O — CID 107524415

IUPAC[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ncccc2C#CCN)CC1
InChIInChI=1S/C16H21N3O/c1-13-5-4-11-19(12-8-13)16(20)15-14(6-2-9-17)7-3-10-18-15/h3,7,10,13H,4-5,8-9,11-12,17H2,1H3
InChIKeyFMYVIWUCESCPPI-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.65
Rot. Bonds1

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

[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone (PubChem CID 107524415) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
PubChem CID107524415
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ncccc2C#CCN)CC1
InChIInChI=1S/C16H21N3O/c1-13-5-4-11-19(12-8-13)16(20)15-14(6-2-9-17)7-3-10-18-15/h3,7,10,13H,4-5,8-9,11-12,17H2,1H3
InChIKeyFMYVIWUCESCPPI-UHFFFAOYSA-N
XLogP1.65
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4,4-dimethylazepan-1-yl)methanone
CID 107524532
[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-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107524952
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 107523595
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone
CID 107524658
2-(4-methylazepane-1-carbonyl)pyridine-3-carboxylic acid
CID 63622054
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-methylpyridine-2-carboxamide
CID 107524822
1-[3-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 107524071
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 107524277
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63625309

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone (CID 107524415) is [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ncccc2C#CCN)CC1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
The InChIKey is FMYVIWUCESCPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-5-4-11-19(12-8-13)16(20)15-14(6-2-9-17)7-3-10-18-15/h3,7,10,13H,4-5,8-9,11-12,17H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 1.65, 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-methylazepan-1-yl)methanone is sourced from PubChem (CID 107524415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).