1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone

C19H24N4O2 — CID 50978683

IUPAC1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCCN(c3ccncc3)CC2)c1C
InChIInChI=1S/C19H24N4O2/c1-13-17(14(2)21-18(13)15(3)24)19(25)23-10-4-9-22(11-12-23)16-5-7-20-8-6-16/h5-8,21H,4,9-12H2,1-3H3
InChIKeyXBEYOPKLBOPVRN-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.58
Rot. Bonds3

About 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone

1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 50978683) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
PubChem CID50978683
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCCN(c3ccncc3)CC2)c1C
InChIInChI=1S/C19H24N4O2/c1-13-17(14(2)21-18(13)15(3)24)19(25)23-10-4-9-22(11-12-23)16-5-7-20-8-6-16/h5-8,21H,4,9-12H2,1-3H3
InChIKeyXBEYOPKLBOPVRN-UHFFFAOYSA-N
XLogP2.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone with MolForge

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Related Compounds

1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 42532943
(4,6-dimethoxypyrimidin-2-yl)-(4-pyridin-4-yl-1,4-diazepan-1-yl)methanone
CID 154781016
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 7452668
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
1-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 118792324
1-[4-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 138810698
[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254824

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone (CID 50978683) is 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2CCCN(c3ccncc3)CC2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is XBEYOPKLBOPVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-17(14(2)21-18(13)15(3)24)19(25)23-10-4-9-22(11-12-23)16-5-7-20-8-6-16/h5-8,21H,4,9-12H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone?
1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 340.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 50978683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).