(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one

C15H20N2O — CID 129424037

IUPAC(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C\C(=O)N1CCC[C@H]1c1cccn1C
InChIInChI=1S/C15H20N2O/c1-3-4-5-10-15(18)17-12-7-9-14(17)13-8-6-11-16(13)2/h3-6,8,10-11,14H,7,9,12H2,1-2H3/b4-3+,10-5-/t14-/m0/s1
InChIKeySCIQQHYMHQQSET-XGAUUOQBSA-N
MW244.34 g/mol
LogP2.82
Rot. Bonds3

About (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one

(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one (PubChem CID 129424037) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one
PubChem CID129424037
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C\C(=O)N1CCC[C@H]1c1cccn1C
InChIInChI=1S/C15H20N2O/c1-3-4-5-10-15(18)17-12-7-9-14(17)13-8-6-11-16(13)2/h3-6,8,10-11,14H,7,9,12H2,1-2H3/b4-3+,10-5-/t14-/m0/s1
InChIKeySCIQQHYMHQQSET-XGAUUOQBSA-N
XLogP2.82
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
N,N-diethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethanesulfonamide
CID 95903641
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24685074
[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 124606874
(2-methoxy-3-pyridinyl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 56790980
N-[4-methyl-3-[[2-(1-methylpyrrol-2-yl)pyrrolidine-1-carbonyl]amino]phenyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 75656234
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 51084405
N-[3-(cyclopentylamino)-3-oxopropyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 71937782
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one (CID 129424037) is (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C\C(=O)N1CCC[C@H]1c1cccn1C.
What is the InChIKey of (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is SCIQQHYMHQQSET-XGAUUOQBSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-4-5-10-15(18)17-12-7-9-14(17)13-8-6-11-16(13)2/h3-6,8,10-11,14H,7,9,12H2,1-2H3/b4-3+,10-5-/t14-/m0/s1.
What are the key properties of (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one?
(2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 244.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 129424037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).