(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one

C33H42N2O5 — CID 155927722

IUPAC(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cc(CN4CCCCC4)c(O)c(OC)c3)C2=O)cc(CN2CCCCC2)c1O
InChIInChI=1S/C33H42N2O5/c1-39-29-19-23(17-27(32(29)37)21-34-11-5-3-6-12-34)15-25-9-10-26(31(25)36)16-24-18-28(33(38)30(20-24)40-2)22-35-13-7-4-8-14-35/h15-20,37-38H,3-14,21-22H2,1-2H3/b25-15+,26-16+
InChIKeyOMTIHHABIXWYPY-RYQLWAFASA-N
MW546.71 g/mol
LogP5.92
Rot. Bonds8

About (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one (PubChem CID 155927722) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
PubChem CID155927722
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC Name(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cc(CN4CCCCC4)c(O)c(OC)c3)C2=O)cc(CN2CCCCC2)c1O
InChIInChI=1S/C33H42N2O5/c1-39-29-19-23(17-27(32(29)37)21-34-11-5-3-6-12-34)15-25-9-10-26(31(25)36)16-24-18-28(33(38)30(20-24)40-2)22-35-13-7-4-8-14-35/h15-20,37-38H,3-14,21-22H2,1-2H3/b25-15+,26-16+
InChIKeyOMTIHHABIXWYPY-RYQLWAFASA-N
XLogP5.92
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 155927721
(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
CID 16722591
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
CID 92858021
(3E,5E)-3,5-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxan-4-one
CID 56940959
2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol
CID 67916657
(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one
CID 127028721
1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione
CID 25073858
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 67933556

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one (CID 155927722) is (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one is COc1cc(/C=C2\CC/C(=C\c3cc(CN4CCCCC4)c(O)c(OC)c3)C2=O)cc(CN2CCCCC2)c1O.
What is the InChIKey of (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is OMTIHHABIXWYPY-RYQLWAFASA-N. The full InChI is InChI=1S/C33H42N2O5/c1-39-29-19-23(17-27(32(29)37)21-34-11-5-3-6-12-34)15-25-9-10-26(31(25)36)16-24-18-28(33(38)30(20-24)40-2)22-35-13-7-4-8-14-35/h15-20,37-38H,3-14,21-22H2,1-2H3/b25-15+,26-16+.
What are the key properties of (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 546.71 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 155927722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).