(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride

C29H38Cl3N3O5 — CID 127037835

IUPAC(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCOCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C29H35N3O5.3ClH/c33-27-3-1-21(15-25(27)19-31-5-9-36-10-6-31)13-23-17-30-18-24(29(23)35)14-22-2-4-28(34)26(16-22)20-32-7-11-37-12-8-32;;;/h1-4,13-16,30,33-34H,5-12,17-20H2;3*1H/b23-13+,24-14+;;;
InChIKeyBGCNLHQFZRVAFI-IRGXHNTLSA-N
MW615.00 g/mol
LogP3.67
Rot. Bonds6

About (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride

(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride (PubChem CID 127037835) has the molecular formula C29H38Cl3N3O5 and a molecular weight of 615.00 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
PubChem CID127037835
Molecular FormulaC29H38Cl3N3O5
Molecular Weight615.00 g/mol
Exact Mass613.19
IUPAC Name(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCOCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C29H35N3O5.3ClH/c33-27-3-1-21(15-25(27)19-31-5-9-36-10-6-31)13-23-17-30-18-24(29(23)35)14-22-2-4-28(34)26(16-22)20-32-7-11-37-12-8-32;;;/h1-4,13-16,30,33-34H,5-12,17-20H2;3*1H/b23-13+,24-14+;;;
InChIKeyBGCNLHQFZRVAFI-IRGXHNTLSA-N
XLogP3.67
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.00
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one
CID 127028721
(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
CID 92858021
2-(morpholin-4-ylmethyl)-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135475870
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
4-(fluoren-9-ylidenemethyl)-2,6-bis(morpholin-4-ylmethyl)phenol
CID 16681691
4-hydroxy-N-methoxy-N-methyl-3-(morpholin-4-ylmethyl)benzamide
CID 86639069
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
CID 5388811
5-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598045
4-[3-(dimethylamino)propyl]-2-(morpholin-4-ylmethyl)phenol
CID 170866768

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride (CID 127037835) is (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride is Cl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCOCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCOCC2)c1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The InChIKey is BGCNLHQFZRVAFI-IRGXHNTLSA-N. The full InChI is InChI=1S/C29H35N3O5.3ClH/c33-27-3-1-21(15-25(27)19-31-5-9-36-10-6-31)13-23-17-30-18-24(29(23)35)14-22-2-4-28(34)26(16-22)20-32-7-11-37-12-8-32;;;/h1-4,13-16,30,33-34H,5-12,17-20H2;3*1H/b23-13+,24-14+;;;.
What are the key properties of (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride has a molecular weight of 615.00 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride is sourced from PubChem (CID 127037835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).