(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one

C27H35N3O — CID 2332670

IUPAC(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one
SMILESCCN1C/C(=C/c2cc(C)n(C3CC3)c2C)C(=O)/C(=C\c2cc(C)n(C3CC3)c2C)C1
InChIInChI=1S/C27H35N3O/c1-6-28-15-23(13-21-11-17(2)29(19(21)4)25-7-8-25)27(31)24(16-28)14-22-12-18(3)30(20(22)5)26-9-10-26/h11-14,25-26H,6-10,15-16H2,1-5H3/b23-13-,24-14-
InChIKeyYIHLOHRONKFZFI-GACBQCINSA-N
MW417.60 g/mol
LogP5.56
Rot. Bonds5

About (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one

(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one (PubChem CID 2332670) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one
PubChem CID2332670
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one
SMILESCCN1C/C(=C/c2cc(C)n(C3CC3)c2C)C(=O)/C(=C\c2cc(C)n(C3CC3)c2C)C1
InChIInChI=1S/C27H35N3O/c1-6-28-15-23(13-21-11-17(2)29(19(21)4)25-7-8-25)27(31)24(16-28)14-22-12-18(3)30(20(22)5)26-9-10-26/h11-14,25-26H,6-10,15-16H2,1-5H3/b23-13-,24-14-
InChIKeyYIHLOHRONKFZFI-GACBQCINSA-N
XLogP5.56
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one (CID 2332670) is (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one is CCN1C/C(=C/c2cc(C)n(C3CC3)c2C)C(=O)/C(=C\c2cc(C)n(C3CC3)c2C)C1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one?
The InChIKey is YIHLOHRONKFZFI-GACBQCINSA-N. The full InChI is InChI=1S/C27H35N3O/c1-6-28-15-23(13-21-11-17(2)29(19(21)4)25-7-8-25)27(31)24(16-28)14-22-12-18(3)30(20(22)5)26-9-10-26/h11-14,25-26H,6-10,15-16H2,1-5H3/b23-13-,24-14-.
What are the key properties of (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one?
(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one has a molecular weight of 417.60 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one is sourced from PubChem (CID 2332670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).