(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

C18H24N2O6 — CID 66932832

IUPAC(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1cccc(OC2CC3CCC(C2)N3C)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2.C4H4O4/c1-16-10-6-7-11(16)9-12(8-10)18-14-5-3-4-13(15-14)17-2;5-3(6)1-2-4(7)8/h3-5,10-12H,6-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDJHNBHCDWKHUJO-WLHGVMLRSA-N
MW364.40 g/mol
LogP1.81
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 66932832) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID66932832
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1cccc(OC2CC3CCC(C2)N3C)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H20N2O2.C4H4O4/c1-16-10-6-7-11(16)9-12(8-10)18-14-5-3-4-13(15-14)17-2;5-3(6)1-2-4(7)8/h3-5,10-12H,6-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDJHNBHCDWKHUJO-WLHGVMLRSA-N
XLogP1.81
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 66932832) is (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane is COc1cccc(OC2CC3CCC(C2)N3C)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is DJHNBHCDWKHUJO-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H20N2O2.C4H4O4/c1-16-10-6-7-11(16)9-12(8-10)18-14-5-3-4-13(15-14)17-2;5-3(6)1-2-4(7)8/h3-5,10-12H,6-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 364.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66932832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).