[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C17H25N3O3 — CID 110807167

IUPAC[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)C3CCCO3)CC2)c(C)[nH]1
InChIInChI=1S/C17H25N3O3/c1-12-11-14(13(2)18-12)16(21)19-6-4-7-20(9-8-19)17(22)15-5-3-10-23-15/h11,15,18H,3-10H2,1-2H3
InChIKeyYMGQJSRWDBZTKW-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.49
Rot. Bonds2

About [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 110807167) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID110807167
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)C3CCCO3)CC2)c(C)[nH]1
InChIInChI=1S/C17H25N3O3/c1-12-11-14(13(2)18-12)16(21)19-6-4-7-20(9-8-19)17(22)15-5-3-10-23-15/h11,15,18H,3-10H2,1-2H3
InChIKeyYMGQJSRWDBZTKW-UHFFFAOYSA-N
XLogP1.49
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801270
4,5,6-trimethyl-3-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 134699227
N-cyclohexyl-4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813715
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
[4-(4-methoxy-2,3,5-trimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801177
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807146
[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 94150695
[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144884
[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 50971207
[4-(2-benzoylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51183590

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 110807167) is [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is Cc1cc(C(=O)N2CCCN(C(=O)C3CCCO3)CC2)c(C)[nH]1.
What is the InChIKey of [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is YMGQJSRWDBZTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-11-14(13(2)18-12)16(21)19-6-4-7-20(9-8-19)17(22)15-5-3-10-23-15/h11,15,18H,3-10H2,1-2H3.
What are the key properties of [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 319.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 110807167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).