N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide

C16H21N5O2 — CID 166416658

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide (PubChem CID 166416658) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
• PubChem CID: 166416658
• Molecular Formula: C16H21N5O2
• Molecular Weight: 315.38 g/mol
• Exact Mass: 315.17
• IUPAC Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
• SMILES: C#CCCC1(CCNC(=O)c2c3n(c(=O)n2C)CCCC3)N=N1
• InChI: InChI=1S/C16H21N5O2/c1-3-4-8-16(18-19-16)9-10-17-14(22)13-12-7-5-6-11-21(12)15(23)20(13)2/h1H,4-11H2,2H3,(H,17,22)
• InChIKey: LLBYUQQZECAQGQ-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 80.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.38
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide?

The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide (CID 166416658) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide.

What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide?

The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide is C#CCCC1(CCNC(=O)c2c3n(c(=O)n2C)CCCC3)N=N1.

What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide?

The InChIKey is LLBYUQQZECAQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-4-8-16(18-19-16)9-10-17-14(22)13-12-7-5-6-11-21(12)15(23)20(13)2/h1H,4-11H2,2H3,(H,17,22).

What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide?

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide is sourced from PubChem (CID 166416658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).