4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one

C16H21N3O — CID 167222214

IUPAC4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
SMILESC=C/C=C\C(=C/C)C1CC(=O)N(Cc2cncn2C)C1
InChIInChI=1S/C16H21N3O/c1-4-6-7-13(5-2)14-8-16(20)19(10-14)11-15-9-17-12-18(15)3/h4-7,9,12,14H,1,8,10-11H2,2-3H3/b7-6-,13-5+
InChIKeyOMCSFSUBGOGGCA-ZQNRWWJISA-N
MW271.36 g/mol
LogP2.46
Rot. Bonds5

About 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one (PubChem CID 167222214) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
PubChem CID167222214
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
SMILESC=C/C=C\C(=C/C)C1CC(=O)N(Cc2cncn2C)C1
InChIInChI=1S/C16H21N3O/c1-4-6-7-13(5-2)14-8-16(20)19(10-14)11-15-9-17-12-18(15)3/h4-7,9,12,14H,1,8,10-11H2,2-3H3/b7-6-,13-5+
InChIKeyOMCSFSUBGOGGCA-ZQNRWWJISA-N
XLogP2.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one (CID 167222214) is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one is C=C/C=C\C(=C/C)C1CC(=O)N(Cc2cncn2C)C1.
What is the InChIKey of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is OMCSFSUBGOGGCA-ZQNRWWJISA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-6-7-13(5-2)14-8-16(20)19(10-14)11-15-9-17-12-18(15)3/h4-7,9,12,14H,1,8,10-11H2,2-3H3/b7-6-,13-5+.
What are the key properties of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one?
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 167222214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).