2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one

C25H34N2O — CID 143497497

IUPAC2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one
SMILESC=c1ccn(C(C)C(=O)N2CCC(/C=C/C=C(C)\C=C/C)CC2)/c1=C/C=C\C
InChIInChI=1S/C25H34N2O/c1-6-8-13-24-21(4)14-19-27(24)22(5)25(28)26-17-15-23(16-18-26)12-9-11-20(3)10-7-2/h6-14,19,22-23H,4,15-18H2,1-3,5H3/b8-6-,10-7-,12-9+,20-11-,24-13+
InChIKeyQEIXCSJTCBGIPT-MQGWVVBJSA-N
MW378.56 g/mol
LogP4.13
Rot. Bonds6

About 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one

2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one (PubChem CID 143497497) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one
PubChem CID143497497
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one
SMILESC=c1ccn(C(C)C(=O)N2CCC(/C=C/C=C(C)\C=C/C)CC2)/c1=C/C=C\C
InChIInChI=1S/C25H34N2O/c1-6-8-13-24-21(4)14-19-27(24)22(5)25(28)26-17-15-23(16-18-26)12-9-11-20(3)10-7-2/h6-14,19,22-23H,4,15-18H2,1-3,5H3/b8-6-,10-7-,12-9+,20-11-,24-13+
InChIKeyQEIXCSJTCBGIPT-MQGWVVBJSA-N
XLogP4.13
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one (CID 143497497) is 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one is C=c1ccn(C(C)C(=O)N2CCC(/C=C/C=C(C)\C=C/C)CC2)/c1=C/C=C\C.
What is the InChIKey of 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one?
The InChIKey is QEIXCSJTCBGIPT-MQGWVVBJSA-N. The full InChI is InChI=1S/C25H34N2O/c1-6-8-13-24-21(4)14-19-27(24)22(5)25(28)26-17-15-23(16-18-26)12-9-11-20(3)10-7-2/h6-14,19,22-23H,4,15-18H2,1-3,5H3/b8-6-,10-7-,12-9+,20-11-,24-13+.
What are the key properties of 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one?
2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one has a molecular weight of 378.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(Z)-but-2-enylidene]-3-methylidenepyrrol-1-yl]-1-[4-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 143497497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).