(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C23H34N4O2 — CID 17461446

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H34N4O2/c1-18-16-20(19(2)27(18)21-7-8-21)6-9-22(28)26-14-12-24(13-15-26)17-23(29)25-10-4-3-5-11-25/h6,9,16,21H,3-5,7-8,10-15,17H2,1-2H3/b9-6+
InChIKeyWWUHHSYBJCHCRR-RMKNXTFCSA-N
MW398.55 g/mol
LogP2.61
Rot. Bonds5

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 17461446) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID17461446
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H34N4O2/c1-18-16-20(19(2)27(18)21-7-8-21)6-9-22(28)26-14-12-24(13-15-26)17-23(29)25-10-4-3-5-11-25/h6,9,16,21H,3-5,7-8,10-15,17H2,1-2H3/b9-6+
InChIKeyWWUHHSYBJCHCRR-RMKNXTFCSA-N
XLogP2.61
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305543
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732836
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732883
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972722
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 51866191
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8699192
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 17461446) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(C)n1C1CC1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WWUHHSYBJCHCRR-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-18-16-20(19(2)27(18)21-7-8-21)6-9-22(28)26-14-12-24(13-15-26)17-23(29)25-10-4-3-5-11-25/h6,9,16,21H,3-5,7-8,10-15,17H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 398.55 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17461446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).