cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C19H27N3O2 — CID 110806548

IUPACcyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c(C)n1C1CC1
InChIInChI=1S/C19H27N3O2/c1-13-12-17(14(2)22(13)16-6-7-16)19(24)21-9-3-8-20(10-11-21)18(23)15-4-5-15/h12,15-16H,3-11H2,1-2H3
InChIKeyQZVJQNXVYFRIEP-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.52
Rot. Bonds3

About cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110806548) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110806548
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Namecyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c(C)n1C1CC1
InChIInChI=1S/C19H27N3O2/c1-13-12-17(14(2)22(13)16-6-7-16)19(24)21-9-3-8-20(10-11-21)18(23)15-4-5-15/h12,15-16H,3-11H2,1-2H3
InChIKeyQZVJQNXVYFRIEP-UHFFFAOYSA-N
XLogP2.52
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 55564192
cyclopropyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806546
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807392
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
cyclohexyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807056
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110815769
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110880478
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575295
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone
CID 119401244
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 112823559

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110806548) is cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c(C)n1C1CC1.
What is the InChIKey of cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QZVJQNXVYFRIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13-12-17(14(2)22(13)16-6-7-16)19(24)21-9-3-8-20(10-11-21)18(23)15-4-5-15/h12,15-16H,3-11H2,1-2H3.
What are the key properties of cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 329.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110806548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).