5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide

C16H22N4O — CID 63275515

IUPAC5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2ccc(C#CCN)cn2)C1
InChIInChI=1S/C16H22N4O/c1-19-9-7-14(11-19)12-20(2)16(21)15-6-5-13(10-18-15)4-3-8-17/h5-6,10,14H,7-9,11-12,17H2,1-2H3
InChIKeyNILDHCIQWHXQBV-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.42
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide (PubChem CID 63275515) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide
PubChem CID63275515
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2ccc(C#CCN)cn2)C1
InChIInChI=1S/C16H22N4O/c1-19-9-7-14(11-19)12-20(2)16(21)15-6-5-13(10-18-15)4-3-8-17/h5-6,10,14H,7-9,11-12,17H2,1-2H3
InChIKeyNILDHCIQWHXQBV-UHFFFAOYSA-N
XLogP0.42
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide (CID 63275515) is 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide is CN1CCC(CN(C)C(=O)c2ccc(C#CCN)cn2)C1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide?
The InChIKey is NILDHCIQWHXQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19-9-7-14(11-19)12-20(2)16(21)15-6-5-13(10-18-15)4-3-8-17/h5-6,10,14H,7-9,11-12,17H2,1-2H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 63275515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).