1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

C20H24N4O3 — CID 134711726

IUPAC1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCc1ccc(C(=O)N2CCCN(C(=O)C(=O)c3cccn3C)CC2)c(C)n1
InChIInChI=1S/C20H24N4O3/c1-14-7-8-16(15(2)21-14)19(26)23-10-5-11-24(13-12-23)20(27)18(25)17-6-4-9-22(17)3/h4,6-9H,5,10-13H2,1-3H3
InChIKeyIAJBTJXTDABHFW-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.59
Rot. Bonds3

About 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (PubChem CID 134711726) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
PubChem CID134711726
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCc1ccc(C(=O)N2CCCN(C(=O)C(=O)c3cccn3C)CC2)c(C)n1
InChIInChI=1S/C20H24N4O3/c1-14-7-8-16(15(2)21-14)19(26)23-10-5-11-24(13-12-23)20(27)18(25)17-6-4-9-22(17)3/h4,6-9H,5,10-13H2,1-3H3
InChIKeyIAJBTJXTDABHFW-UHFFFAOYSA-N
XLogP1.59
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
(2,6-dimethyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71933483
(6-amino-2-methyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 134507879
(4-aminopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 62829888
(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80661867
(2,6-dimethyl-3-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61060522
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 53123920
6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid
CID 138379304
(6-chloro-2-methyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 168678066
1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 53031928
azonan-1-yl-(2-methyl-6-propan-2-yl-3-pyridinyl)methanone
CID 154789120
(2,6-dimethyl-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 61060891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (CID 134711726) is 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is Cc1ccc(C(=O)N2CCCN(C(=O)C(=O)c3cccn3C)CC2)c(C)n1.
What is the InChIKey of 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The InChIKey is IAJBTJXTDABHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-7-8-16(15(2)21-14)19(26)23-10-5-11-24(13-12-23)20(27)18(25)17-6-4-9-22(17)3/h4,6-9H,5,10-13H2,1-3H3.
What are the key properties of 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione has a molecular weight of 368.44 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 134711726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).