[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C22H29N3O2 — CID 8010952

IUPAC[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1[nH]c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1[C@H](C)O
InChIInChI=1S/C22H29N3O2/c1-16-20(18(3)26)17(2)23-21(16)22(27)25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10,18,23,26H,11-15H2,1-3H3/b10-7+/t18-/m0/s1
InChIKeyGMLWAIGFWBISHK-HKMNZKMDSA-N
MW367.49 g/mol
LogP3.16
Rot. Bonds5

About [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 8010952) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID8010952
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1[nH]c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1[C@H](C)O
InChIInChI=1S/C22H29N3O2/c1-16-20(18(3)26)17(2)23-21(16)22(27)25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10,18,23,26H,11-15H2,1-3H3/b10-7+/t18-/m0/s1
InChIKeyGMLWAIGFWBISHK-HKMNZKMDSA-N
XLogP3.16
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethyl-2-methyl-5-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 76885270
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043130
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
(3-methylthiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 51143710
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 8010952) is [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1[nH]c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1[C@H](C)O.
What is the InChIKey of [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is GMLWAIGFWBISHK-HKMNZKMDSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-20(18(3)26)17(2)23-21(16)22(27)25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10,18,23,26H,11-15H2,1-3H3/b10-7+/t18-/m0/s1.
What are the key properties of [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 367.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrol-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 8010952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).