1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C16H28N6O — CID 71871999

IUPAC1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(CCn3cncn3)CC2C)CC1
InChIInChI=1S/C16H28N6O/c1-14-10-19(6-9-22-13-17-12-18-22)11-16(14)21-5-3-4-20(7-8-21)15(2)23/h12-14,16H,3-11H2,1-2H3
InChIKeyBJDOVCPLBYQGOR-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.15
Rot. Bonds4

About 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71871999) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71871999
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(CCn3cncn3)CC2C)CC1
InChIInChI=1S/C16H28N6O/c1-14-10-19(6-9-22-13-17-12-18-22)11-16(14)21-5-3-4-20(7-8-21)15(2)23/h12-14,16H,3-11H2,1-2H3
InChIKeyBJDOVCPLBYQGOR-UHFFFAOYSA-N
XLogP0.15
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872002
N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 129490348
1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
1-[4-[1-(2-cyclopentylethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 71927805
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 129490319
1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872003
1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98772789
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024454

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71871999) is 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(CCn3cncn3)CC2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is BJDOVCPLBYQGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-14-10-19(6-9-22-13-17-12-18-22)11-16(14)21-5-3-4-20(7-8-21)15(2)23/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71871999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).