[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone

C16H20N2O2 — CID 63627770

IUPAC[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(C#CCO)cn2)CC1
InChIInChI=1S/C16H20N2O2/c1-13-4-2-9-18(10-8-13)16(20)15-7-6-14(12-17-15)5-3-11-19/h6-7,12-13,19H,2,4,8-11H2,1H3
InChIKeyBNGGNGMJHTYMQZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.69
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone (PubChem CID 63627770) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
PubChem CID63627770
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(C#CCO)cn2)CC1
InChIInChI=1S/C16H20N2O2/c1-13-4-2-9-18(10-8-13)16(20)15-7-6-14(12-17-15)5-3-11-19/h6-7,12-13,19H,2,4,8-11H2,1H3
InChIKeyBNGGNGMJHTYMQZ-UHFFFAOYSA-N
XLogP1.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone with MolForge

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Related Compounds

[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63625309
[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964022
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62954356
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
(4-ethyl-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 63161909
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
[5-(methylamino)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 113436179
4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one
CID 65363470
[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680682
[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102963953
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-ethoxypiperidin-1-yl)methanone
CID 62954015
(3-ethylmorpholin-4-yl)-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 62960406

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone (CID 63627770) is [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc(C#CCO)cn2)CC1.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
The InChIKey is BNGGNGMJHTYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-13-4-2-9-18(10-8-13)16(20)15-7-6-14(12-17-15)5-3-11-19/h6-7,12-13,19H,2,4,8-11H2,1H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone has a molecular weight of 272.35 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 63627770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).