[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C21H28N4O2 — CID 110808507

IUPAC[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C21H28N4O2/c1-15(2)25-16(3)13-19(17(25)4)21(27)24-10-6-9-23(11-12-24)20(26)18-7-5-8-22-14-18/h5,7-8,13-15H,6,9-12H2,1-4H3
InChIKeyMUQPAIISLBJKCD-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.07
Rot. Bonds3

About [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 110808507) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID110808507
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)c(C)n1C(C)C
InChIInChI=1S/C21H28N4O2/c1-15(2)25-16(3)13-19(17(25)4)21(27)24-10-6-9-23(11-12-24)20(26)18-7-5-8-22-14-18/h5,7-8,13-15H,6,9-12H2,1-4H3
InChIKeyMUQPAIISLBJKCD-UHFFFAOYSA-N
XLogP3.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
4-[4-(pyridine-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
CID 135105818
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804556
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 110808507) is [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is Cc1cc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)c(C)n1C(C)C.
What is the InChIKey of [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is MUQPAIISLBJKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(2)25-16(3)13-19(17(25)4)21(27)24-10-6-9-23(11-12-24)20(26)18-7-5-8-22-14-18/h5,7-8,13-15H,6,9-12H2,1-4H3.
What are the key properties of [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 368.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110808507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).