(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane

C27H40N2O4 — CID 23298924

IUPAC(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N2CCC23CCN(C2CCCCCCCCC2)CC3)cc1
InChIInChI=1S/C23H36N2.C4H4O4/c1-2-4-7-11-21(12-8-5-3-1)24-18-15-23(16-19-24)17-20-25(23)22-13-9-6-10-14-22;5-3(6)1-2-4(7)8/h6,9-10,13-14,21H,1-5,7-8,11-12,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWAJRIRLMKNTYPI-WLHGVMLRSA-N
MW456.63 g/mol
LogP5.34
Rot. Bonds4

About (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane

(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane (PubChem CID 23298924) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane
PubChem CID23298924
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N2CCC23CCN(C2CCCCCCCCC2)CC3)cc1
InChIInChI=1S/C23H36N2.C4H4O4/c1-2-4-7-11-21(12-8-5-3-1)24-18-15-23(16-19-24)17-20-25(23)22-13-9-6-10-14-22;5-3(6)1-2-4(7)8/h6,9-10,13-14,21H,1-5,7-8,11-12,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWAJRIRLMKNTYPI-WLHGVMLRSA-N
XLogP5.34
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane?
The IUPAC name of (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane (CID 23298924) is (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane.
What is the SMILES notation for (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane?
The canonical SMILES for (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane is O=C(O)/C=C/C(=O)O.c1ccc(N2CCC23CCN(C2CCCCCCCCC2)CC3)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane?
The InChIKey is WAJRIRLMKNTYPI-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H36N2.C4H4O4/c1-2-4-7-11-21(12-8-5-3-1)24-18-15-23(16-19-24)17-20-25(23)22-13-9-6-10-14-22;5-3(6)1-2-4(7)8/h6,9-10,13-14,21H,1-5,7-8,11-12,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane?
(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane has a molecular weight of 456.63 g/mol, XLogP of 5.34, 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;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 23298924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).