(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one

C29H35N3O3 — CID 127028721

IUPAC(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1
InChIInChI=1S/C29H35N3O3/c33-27-7-5-21(15-25(27)19-31-9-1-2-10-31)13-23-17-30-18-24(29(23)35)14-22-6-8-28(34)26(16-22)20-32-11-3-4-12-32/h5-8,13-16,30,33-34H,1-4,9-12,17-20H2/b23-13+,24-14+
InChIKeyLZFQBOCBJMRBRI-RNIAWFEPSA-N
MW473.62 g/mol
LogP3.93
Rot. Bonds6

About (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 127028721) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one
PubChem CID127028721
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1
InChIInChI=1S/C29H35N3O3/c33-27-7-5-21(15-25(27)19-31-9-1-2-10-31)13-23-17-30-18-24(29(23)35)14-22-6-8-28(34)26(16-22)20-32-11-3-4-12-32/h5-8,13-16,30,33-34H,1-4,9-12,17-20H2/b23-13+,24-14+
InChIKeyLZFQBOCBJMRBRI-RNIAWFEPSA-N
XLogP3.93
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127037835
(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
CID 92858021
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 122185105
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 46241970
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620825
(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
CID 122595661

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one (CID 127028721) is (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is LZFQBOCBJMRBRI-RNIAWFEPSA-N. The full InChI is InChI=1S/C29H35N3O3/c33-27-7-5-21(15-25(27)19-31-9-1-2-10-31)13-23-17-30-18-24(29(23)35)14-22-6-8-28(34)26(16-22)20-32-11-3-4-12-32/h5-8,13-16,30,33-34H,1-4,9-12,17-20H2/b23-13+,24-14+.
What are the key properties of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 473.62 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 127028721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).