(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one

C28H35N3O7S — CID 5468183

IUPAC(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(c2ccccc2)C2(CCN(CCCC3(c4cccs4)OCCO3)CC2)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H31N3O3S.C4H4O4/c1-25-19-27(20-7-3-2-4-8-20)23(22(25)28)11-14-26(15-12-23)13-6-10-24(29-16-17-30-24)21-9-5-18-31-21;5-3(6)1-2-4(7)8/h2-5,7-9,18H,6,10-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZHYGZHJQHJDEGT-WLHGVMLRSA-N
MW557.67 g/mol
LogP3.21
Rot. Bonds8

About (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one

(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 5468183) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID5468183
Molecular FormulaC28H35N3O7S
Molecular Weight557.67 g/mol
Exact Mass557.22
IUPAC Name(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(c2ccccc2)C2(CCN(CCCC3(c4cccs4)OCCO3)CC2)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H31N3O3S.C4H4O4/c1-25-19-27(20-7-3-2-4-8-20)23(22(25)28)11-14-26(15-12-23)13-6-10-24(29-16-17-30-24)21-9-5-18-31-21;5-3(6)1-2-4(7)8/h2-5,7-9,18H,6,10-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZHYGZHJQHJDEGT-WLHGVMLRSA-N
XLogP3.21
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 5468183) is (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one is CN1CN(c2ccccc2)C2(CCN(CCCC3(c4cccs4)OCCO3)CC2)C1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZHYGZHJQHJDEGT-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H31N3O3S.C4H4O4/c1-25-19-27(20-7-3-2-4-8-20)23(22(25)28)11-14-26(15-12-23)13-6-10-24(29-16-17-30-24)21-9-5-18-31-21;5-3(6)1-2-4(7)8/h2-5,7-9,18H,6,10-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?
(E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 557.67 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-methyl-1-phenyl-8-[3-(2-thiophen-2-yl-1,3-dioxolan-2-yl)propyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 5468183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).