1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone

C16H23N7O2 — CID 134704791

IUPAC1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCC(=O)c1cc(CN2CCCN(C(=O)Cn3cnnn3)CC2)n(C)c1
InChIInChI=1S/C16H23N7O2/c1-13(24)14-8-15(20(2)9-14)10-21-4-3-5-22(7-6-21)16(25)11-23-12-17-18-19-23/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyQJGYFDOYFOWVRL-UHFFFAOYSA-N
MW345.41 g/mol
LogP-0.05
Rot. Bonds5

About 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 134704791) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID134704791
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCC(=O)c1cc(CN2CCCN(C(=O)Cn3cnnn3)CC2)n(C)c1
InChIInChI=1S/C16H23N7O2/c1-13(24)14-8-15(20(2)9-14)10-21-4-3-5-22(7-6-21)16(25)11-23-12-17-18-19-23/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyQJGYFDOYFOWVRL-UHFFFAOYSA-N
XLogP-0.05
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone with MolForge

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Related Compounds

formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 154919231
1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 138387837
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110854151
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 78875804
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78904992
1-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905101
3-(4-ethylphenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78904858
2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 154887864
1-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905566
1-[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 131960673
1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 133371195
1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905435

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone (CID 134704791) is 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone is CC(=O)c1cc(CN2CCCN(C(=O)Cn3cnnn3)CC2)n(C)c1.
What is the InChIKey of 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is QJGYFDOYFOWVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-13(24)14-8-15(20(2)9-14)10-21-4-3-5-22(7-6-21)16(25)11-23-12-17-18-19-23/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 345.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 134704791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).