(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one

C21H32N2O2 — CID 51866191

IUPAC(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C21H32N2O2/c1-15-12-19(18(4)23(15)20-8-6-5-7-9-20)10-11-21(24)22-13-16(2)25-17(3)14-22/h10-12,16-17,20H,5-9,13-14H2,1-4H3/b11-10+/t16-,17-/m0/s1
InChIKeyZBOZLVMNOFPWJA-YOIRJEGESA-N
MW344.50 g/mol
LogP4.26
Rot. Bonds3

About (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 51866191) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
PubChem CID51866191
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C21H32N2O2/c1-15-12-19(18(4)23(15)20-8-6-5-7-9-20)10-11-21(24)22-13-16(2)25-17(3)14-22/h10-12,16-17,20H,5-9,13-14H2,1-4H3/b11-10+/t16-,17-/m0/s1
InChIKeyZBOZLVMNOFPWJA-YOIRJEGESA-N
XLogP4.26
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305543
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698996
(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)-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-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933
(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
N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 76879068
3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 51218594
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one (CID 51866191) is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)n1C1CCCCC1.
What is the InChIKey of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
The InChIKey is ZBOZLVMNOFPWJA-YOIRJEGESA-N. The full InChI is InChI=1S/C21H32N2O2/c1-15-12-19(18(4)23(15)20-8-6-5-7-9-20)10-11-21(24)22-13-16(2)25-17(3)14-22/h10-12,16-17,20H,5-9,13-14H2,1-4H3/b11-10+/t16-,17-/m0/s1.
What are the key properties of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 344.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 51866191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).