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

C20H31N3O2 — CID 110807392

IUPAC1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c(C)n1C1CC1
InChIInChI=1S/C20H31N3O2/c1-14-13-17(15(2)23(14)16-7-8-16)18(24)21-9-6-10-22(12-11-21)19(25)20(3,4)5/h13,16H,6-12H2,1-5H3
InChIKeyDKJPWHZUPVFDNE-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.16
Rot. Bonds2

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

1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110807392) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110807392
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c(C)n1C1CC1
InChIInChI=1S/C20H31N3O2/c1-14-13-17(15(2)23(14)16-7-8-16)18(24)21-9-6-10-22(12-11-21)19(25)20(3,4)5/h13,16H,6-12H2,1-5H3
InChIKeyDKJPWHZUPVFDNE-UHFFFAOYSA-N
XLogP3.16
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806548
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
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
[4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 55564192
(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
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
phenyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 110803594

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110807392) is 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is Cc1cc(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c(C)n1C1CC1.
What is the InChIKey of 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DKJPWHZUPVFDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14-13-17(15(2)23(14)16-7-8-16)18(24)21-9-6-10-22(12-11-21)19(25)20(3,4)5/h13,16H,6-12H2,1-5H3.
What are the key properties of 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110807392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).