(Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one

C26H31NO6 — CID 67807798

IUPAC(Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(N2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27NO2.C4H4O4/c1-4-21(25)17-7-5-9-19(13-17)23-12-11-22(3,16(2)15-23)18-8-6-10-20(24)14-18;5-3(6)1-2-4(7)8/h5-10,13-14,16,24H,4,11-12,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,22+;/m0./s1
InChIKeyXINBXOUHNUJIMO-QQJOOUDNSA-N
MW453.54 g/mol
LogP4.50
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one

(Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one (PubChem CID 67807798) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one
PubChem CID67807798
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(N2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27NO2.C4H4O4/c1-4-21(25)17-7-5-9-19(13-17)23-12-11-22(3,16(2)15-23)18-8-6-10-20(24)14-18;5-3(6)1-2-4(7)8/h5-10,13-14,16,24H,4,11-12,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,22+;/m0./s1
InChIKeyXINBXOUHNUJIMO-QQJOOUDNSA-N
XLogP4.50
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one (CID 67807798) is (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one is CCC(=O)c1cccc(N2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one?
The InChIKey is XINBXOUHNUJIMO-QQJOOUDNSA-N. The full InChI is InChI=1S/C22H27NO2.C4H4O4/c1-4-21(25)17-7-5-9-19(13-17)23-12-11-22(3,16(2)15-23)18-8-6-10-20(24)14-18;5-3(6)1-2-4(7)8/h5-10,13-14,16,24H,4,11-12,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,22+;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one?
(Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one has a molecular weight of 453.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 67807798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).