(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane

C23H26N2O4 — CID 159109154

IUPAC(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
SMILESO=C(O)/C=C/C(=O)O.c1ccc(-c2ccc(N3CCN4CCC3CC4)cc2)cc1
InChIInChI=1S/C19H22N2.C4H4O4/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)21-15-14-20-12-10-19(21)11-13-20;5-3(6)1-2-4(7)8/h1-9,19H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKEGNDYMZKSTWCJ-WLHGVMLRSA-N
MW394.47 g/mol
LogP3.35
Rot. Bonds4

About (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane

(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane (PubChem CID 159109154) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
PubChem CID159109154
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
SMILESO=C(O)/C=C/C(=O)O.c1ccc(-c2ccc(N3CCN4CCC3CC4)cc2)cc1
InChIInChI=1S/C19H22N2.C4H4O4/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)21-15-14-20-12-10-19(21)11-13-20;5-3(6)1-2-4(7)8/h1-9,19H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKEGNDYMZKSTWCJ-WLHGVMLRSA-N
XLogP3.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimipramine Maleate
CID 5282318
N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]propanethioamide
CID 23723099
(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271283
(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 86271285
Piperazine, 1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445883
Piperazine, 1-(2-propynyl)-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445884
Piperazine, 1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445885
1-Piperazinepropanenitrile, 4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445887
Piperazine, 1-phenyl-4-((6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446165
Piperazine, 1-(4-methylphenyl)-4-((6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446173
Piperazine, 1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylmethyl)-, (Z)-2-butenedioate (1:1)
CID 6446181
Piperazine, 1-methyl-4-(2-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446349

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane?
The IUPAC name of (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane (CID 159109154) is (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane is O=C(O)/C=C/C(=O)O.c1ccc(-c2ccc(N3CCN4CCC3CC4)cc2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane?
The InChIKey is KEGNDYMZKSTWCJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2.C4H4O4/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)21-15-14-20-12-10-19(21)11-13-20;5-3(6)1-2-4(7)8/h1-9,19H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane?
(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane has a molecular weight of 394.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 159109154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).