(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one

C27H38N2O5 — CID 18002539

IUPAC(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1CCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2
InChIInChI=1S/C23H34N2O.C4H4O4/c26-22-14-17-25(21-12-8-5-9-13-21)23(22)15-18-24(19-16-23)20-10-6-3-1-2-4-7-11-20;5-3(6)1-2-4(7)8/h5,8-9,12-13,20H,1-4,6-7,10-11,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFUJWCWUDMMWEEX-WLHGVMLRSA-N
MW470.61 g/mol
LogP4.52
Rot. Bonds4

About (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one

(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 18002539) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
PubChem CID18002539
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
SMILESO=C(O)/C=C/C(=O)O.O=C1CCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2
InChIInChI=1S/C23H34N2O.C4H4O4/c26-22-14-17-25(21-12-8-5-9-13-21)23(22)15-18-24(19-16-23)20-10-6-3-1-2-4-7-11-20;5-3(6)1-2-4(7)8/h5,8-9,12-13,20H,1-4,6-7,10-11,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFUJWCWUDMMWEEX-WLHGVMLRSA-N
XLogP4.52
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one (CID 18002539) is (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one is O=C(O)/C=C/C(=O)O.O=C1CCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2.
What is the InChIKey of (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is FUJWCWUDMMWEEX-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H34N2O.C4H4O4/c26-22-14-17-25(21-12-8-5-9-13-21)23(22)15-18-24(19-16-23)20-10-6-3-1-2-4-7-11-20;5-3(6)1-2-4(7)8/h5,8-9,12-13,20H,1-4,6-7,10-11,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 470.61 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 18002539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).