8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid

C28H38N2O5 — CID 21268360

IUPAC8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C1CCN(c2ccccc2)C12CCN(C1CC3CCCCCC3C1)CC2
InChIInChI=1S/C24H34N2O.C4H4O4/c27-23-11-14-26(21-9-5-2-6-10-21)24(23)12-15-25(16-13-24)22-17-19-7-3-1-4-8-20(19)18-22;5-3(6)1-2-4(7)8/h2,5-6,9-10,19-20,22H,1,3-4,7-8,11-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAYROAHIZRNLZRD-WLHGVMLRSA-N
MW482.62 g/mol
LogP4.37
Rot. Bonds4

About 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid

8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid (PubChem CID 21268360) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid
PubChem CID21268360
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C1CCN(c2ccccc2)C12CCN(C1CC3CCCCCC3C1)CC2
InChIInChI=1S/C24H34N2O.C4H4O4/c27-23-11-14-26(21-9-5-2-6-10-21)24(23)12-15-25(16-13-24)22-17-19-7-3-1-4-8-20(19)18-22;5-3(6)1-2-4(7)8/h2,5-6,9-10,19-20,22H,1,3-4,7-8,11-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAYROAHIZRNLZRD-WLHGVMLRSA-N
XLogP4.37
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;8-cyclononyl-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
CID 18002539
(E)-but-2-enedioic acid;7-cyclodecyl-1-phenyl-1,7-diazaspiro[3.5]nonane
CID 23298924
1-phenyl-1-azaspiro[4.5]decan-4-one;hydrochloride
CID 70273507
8-(2-methylpropanoyl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
CID 167673948
8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10000890
8-cyclohexyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11781971
7-cyclododecyl-1-phenyl-1,7-diazaspiro[3.5]nonan-2-one
CID 23298903
8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 70169720
1-(1'-cyclodecyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl)ethanone
CID 142638311
(Z)-4-oxo-4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)but-2-enoic acid
CID 45109158
8-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 19347382
1'-cyclodecyl-5-phenylspiro[6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-dione
CID 142638309

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid?
The IUPAC name of 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid (CID 21268360) is 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid?
The canonical SMILES for 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.O=C1CCN(c2ccccc2)C12CCN(C1CC3CCCCCC3C1)CC2.
What is the InChIKey of 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid?
The InChIKey is AYROAHIZRNLZRD-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H34N2O.C4H4O4/c27-23-11-14-26(21-9-5-2-6-10-21)24(23)12-15-25(16-13-24)22-17-19-7-3-1-4-8-20(19)18-22;5-3(6)1-2-4(7)8/h2,5-6,9-10,19-20,22H,1,3-4,7-8,11-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid?
8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid has a molecular weight of 482.62 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl)-1-phenyl-1,8-diazaspiro[4.5]decan-4-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 21268360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).