1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone

C24H32N4O2 — CID 42532943

IUPAC1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1C
InChIInChI=1S/C24H32N4O2/c1-17-22(18(2)25-23(17)19(3)29)24(30)28-11-7-10-21(16-28)27-14-12-26(13-15-27)20-8-5-4-6-9-20/h4-6,8-9,21,25H,7,10-16H2,1-3H3/t21-/m0/s1
InChIKeyIMBWWVUIUFZGOG-NRFANRHFSA-N
MW408.55 g/mol
LogP3.26
Rot. Bonds4

About 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone

1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone (PubChem CID 42532943) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
PubChem CID42532943
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1C
InChIInChI=1S/C24H32N4O2/c1-17-22(18(2)25-23(17)19(3)29)24(30)28-11-7-10-21(16-28)27-14-12-26(13-15-27)20-8-5-4-6-9-20/h4-6,8-9,21,25H,7,10-16H2,1-3H3/t21-/m0/s1
InChIKeyIMBWWVUIUFZGOG-NRFANRHFSA-N
XLogP3.26
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-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-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 25279549
1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 45199506
1-[3,5-dimethyl-4-(4-pyridin-4-yl-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]ethanone
CID 50978683
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
CID 45245976
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
1-[4-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 28957439
(3-hydroxy-2-pyridinyl)-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 95707922
methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
CID 74229736
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 24791035
[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 45181952
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone (CID 42532943) is 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
The InChIKey is IMBWWVUIUFZGOG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17-22(18(2)25-23(17)19(3)29)24(30)28-11-7-10-21(16-28)27-14-12-26(13-15-27)20-8-5-4-6-9-20/h4-6,8-9,21,25H,7,10-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone?
1-[3,5-dimethyl-4-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone has a molecular weight of 408.55 g/mol, XLogP of 3.26, 4 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-[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 42532943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).