(E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one

C18H30N2O — CID 166868496

IUPAC(E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one
SMILESC/C=C\C(=C/CCC)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C18H30N2O/c1-3-5-10-16(9-4-2)18(21)20-14-8-11-17(20)15-19-12-6-7-13-19/h4,9-10,17H,3,5-8,11-15H2,1-2H3/b9-4-,16-10+/t17-/m0/s1
InChIKeyQADDDGZTUGIROM-WBRNQAPWSA-N
MW290.45 g/mol
LogP3.38
Rot. Bonds6

About (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one

(E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one (PubChem CID 166868496) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one
PubChem CID166868496
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one
SMILESC/C=C\C(=C/CCC)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C18H30N2O/c1-3-5-10-16(9-4-2)18(21)20-14-8-11-17(20)15-19-12-6-7-13-19/h4,9-10,17H,3,5-8,11-15H2,1-2H3/b9-4-,16-10+/t17-/m0/s1
InChIKeyQADDDGZTUGIROM-WBRNQAPWSA-N
XLogP3.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.38
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'}

Analyze (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one?
The IUPAC name of (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one (CID 166868496) is (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one.
What is the SMILES notation for (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one?
The canonical SMILES for (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one is C/C=C\C(=C/CCC)C(=O)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one?
The InChIKey is QADDDGZTUGIROM-WBRNQAPWSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-5-10-16(9-4-2)18(21)20-14-8-11-17(20)15-19-12-6-7-13-19/h4,9-10,17H,3,5-8,11-15H2,1-2H3/b9-4-,16-10+/t17-/m0/s1.
What are the key properties of (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one?
(E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one has a molecular weight of 290.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-prop-1-enyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-2-en-1-one is sourced from PubChem (CID 166868496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).