1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

C20H31N5O2 — CID 166417894

About 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one (PubChem CID 166417894) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
• PubChem CID: 166417894
• Molecular Formula: C20H31N5O2
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.25
• IUPAC Name: 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
• SMILES: C#CCCC1(CCC(=O)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)N=N1
• InChI: InChI=1S/C20H31N5O2/c1-4-5-8-20(21-22-20)9-7-19(27)25-14-16(2)18(15-25)24-11-6-10-23(12-13-24)17(3)26/h1,16,18H,5-15H2,2-3H3
• InChIKey: OXQFHMTVQSGLBV-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?

The IUPAC name of 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one (CID 166417894) is 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one.

What is the SMILES notation for 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?

The canonical SMILES for 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one is C#CCCC1(CCC(=O)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)N=N1.

What is the InChIKey of 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?

The InChIKey is OXQFHMTVQSGLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-4-5-8-20(21-22-20)9-7-19(27)25-14-16(2)18(15-25)24-11-6-10-23(12-13-24)17(3)26/h1,16,18H,5-15H2,2-3H3.

What are the key properties of 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?

1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one has a molecular weight of 373.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one is sourced from PubChem (CID 166417894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).