(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)

C40H56N4O8 — CID 131713379

IUPAC(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)
SMILESCOc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.COc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C18H26N2O2.C4H4O4/c2*1-20-13-10-16(18(20)11-4-3-5-12-18)19-17(21)14-6-8-15(22-2)9-7-14;5-3(6)1-2-4(7)8/h2*6-9,16H,3-5,10-13H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyLQAWRAVVDOCLJW-WXXKFALUSA-N
MW720.91 g/mol
LogP5.38
Rot. Bonds8

About (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)

(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide) (PubChem CID 131713379) has the molecular formula C40H56N4O8 and a molecular weight of 720.91 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)
PubChem CID131713379
Molecular FormulaC40H56N4O8
Molecular Weight720.91 g/mol
Exact Mass720.41
IUPAC Name(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)
SMILESCOc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.COc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C18H26N2O2.C4H4O4/c2*1-20-13-10-16(18(20)11-4-3-5-12-18)19-17(21)14-6-8-15(22-2)9-7-14;5-3(6)1-2-4(7)8/h2*6-9,16H,3-5,10-13H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyLQAWRAVVDOCLJW-WXXKFALUSA-N
XLogP5.38
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide) (CID 131713379) is (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide) is COc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.COc1ccc(C(=O)NC2CCN(C)C23CCCCC3)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)?
The InChIKey is LQAWRAVVDOCLJW-WXXKFALUSA-N. The full InChI is InChI=1S/2C18H26N2O2.C4H4O4/c2*1-20-13-10-16(18(20)11-4-3-5-12-18)19-17(21)14-6-8-15(22-2)9-7-14;5-3(6)1-2-4(7)8/h2*6-9,16H,3-5,10-13H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide)?
(E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide) has a molecular weight of 720.91 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(4-methoxy-N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide) is sourced from PubChem (CID 131713379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).