2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone

C20H28N4O2 — CID 110817082

IUPAC2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Cc3ccc[nH]3)CC2)c(C)n1C
InChIInChI=1S/C20H28N4O2/c1-15-12-17(16(2)22(15)3)13-19(25)23-8-5-9-24(11-10-23)20(26)14-18-6-4-7-21-18/h4,6-7,12,21H,5,8-11,13-14H2,1-3H3
InChIKeyLKKGCTVEUAQBNZ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.82
Rot. Bonds4

About 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone

2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110817082) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110817082
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Cc3ccc[nH]3)CC2)c(C)n1C
InChIInChI=1S/C20H28N4O2/c1-15-12-17(16(2)22(15)3)13-19(25)23-8-5-9-24(11-10-23)20(26)14-18-6-4-7-21-18/h4,6-7,12,21H,5,8-11,13-14H2,1-3H3
InChIKeyLKKGCTVEUAQBNZ-UHFFFAOYSA-N
XLogP1.82
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-pyrrol-2-yl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815803
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110807993
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110808027
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816873
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone (CID 110817082) is 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone is Cc1cc(CC(=O)N2CCCN(C(=O)Cc3ccc[nH]3)CC2)c(C)n1C.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LKKGCTVEUAQBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-12-17(16(2)22(15)3)13-19(25)23-8-5-9-24(11-10-23)20(26)14-18-6-4-7-21-18/h4,6-7,12,21H,5,8-11,13-14H2,1-3H3.
What are the key properties of 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110817082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).