1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile

C19H21N5O — CID 146149806

IUPAC1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile
SMILESC#CCCC1(CCC(=O)N2CCCC(C#N)(c3ccccn3)C2)N=N1
InChIInChI=1S/C19H21N5O/c1-2-3-10-19(22-23-19)11-8-17(25)24-13-6-9-18(14-20,15-24)16-7-4-5-12-21-16/h1,4-5,7,12H,3,6,8-11,13,15H2
InChIKeyBWSDPGSMKUKAKA-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile (PubChem CID 146149806) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile
PubChem CID146149806
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile
SMILESC#CCCC1(CCC(=O)N2CCCC(C#N)(c3ccccn3)C2)N=N1
InChIInChI=1S/C19H21N5O/c1-2-3-10-19(22-23-19)11-8-17(25)24-13-6-9-18(14-20,15-24)16-7-4-5-12-21-16/h1,4-5,7,12H,3,6,8-11,13,15H2
InChIKeyBWSDPGSMKUKAKA-UHFFFAOYSA-N
XLogP2.82
TPSA81.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile?
The IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile (CID 146149806) is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile?
The canonical SMILES for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile is C#CCCC1(CCC(=O)N2CCCC(C#N)(c3ccccn3)C2)N=N1.
What is the InChIKey of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile?
The InChIKey is BWSDPGSMKUKAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-3-10-19(22-23-19)11-8-17(25)24-13-6-9-18(14-20,15-24)16-7-4-5-12-21-16/h1,4-5,7,12H,3,6,8-11,13,15H2.
What are the key properties of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile?
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile is sourced from PubChem (CID 146149806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).