(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride

C25H34Cl3N3O3 — CID 127038539

IUPAC(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCN(C)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.Cl.Cl.Cl
InChIInChI=1S/C25H31N3O3.3ClH/c1-27(2)15-21-11-17(5-7-23(21)29)9-19-13-26-14-20(25(19)31)10-18-6-8-24(30)22(12-18)16-28(3)4;;;/h5-12,26,29-30H,13-16H2,1-4H3;3*1H/b19-9+,20-10+;;;
InChIKeySPXUHLHBRAAPTD-QMCQXKLTSA-N
MW530.92 g/mol
LogP4.13
Rot. Bonds6

About (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride

(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride (PubChem CID 127038539) has the molecular formula C25H34Cl3N3O3 and a molecular weight of 530.92 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
PubChem CID127038539
Molecular FormulaC25H34Cl3N3O3
Molecular Weight530.92 g/mol
Exact Mass529.17
IUPAC Name(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCN(C)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.Cl.Cl.Cl
InChIInChI=1S/C25H31N3O3.3ClH/c1-27(2)15-21-11-17(5-7-23(21)29)9-19-13-26-14-20(25(19)31)10-18-6-8-24(30)22(12-18)16-28(3)4;;;/h5-12,26,29-30H,13-16H2,1-4H3;3*1H/b19-9+,20-10+;;;
InChIKeySPXUHLHBRAAPTD-QMCQXKLTSA-N
XLogP4.13
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.92
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride (CID 127038539) is (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride is CN(C)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.Cl.Cl.Cl.
What is the InChIKey of (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
The InChIKey is SPXUHLHBRAAPTD-QMCQXKLTSA-N. The full InChI is InChI=1S/C25H31N3O3.3ClH/c1-27(2)15-21-11-17(5-7-23(21)29)9-19-13-26-14-20(25(19)31)10-18-6-8-24(30)22(12-18)16-28(3)4;;;/h5-12,26,29-30H,13-16H2,1-4H3;3*1H/b19-9+,20-10+;;;.
What are the key properties of (3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride has a molecular weight of 530.92 g/mol, XLogP of 4.13, 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[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride is sourced from PubChem (CID 127038539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).