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

IUPAC1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)N=N1
InChIInChI=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
InChIKeyOXQFHMTVQSGLBV-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.74
Rot. Bonds6

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 Name1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
PubChem CID166417894
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)N=N1
InChIInChI=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
InChIKeyOXQFHMTVQSGLBV-UHFFFAOYSA-N
XLogP1.74
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.74
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-(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).