(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline

C20H23N3O4 — CID 158143559

IUPAC(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
SMILESCN1C2CCC1CN(c1ccc3ccccc3n1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19N3.C4H4O4/c1-18-13-7-8-14(18)11-19(10-13)16-9-6-12-4-2-3-5-15(12)17-16;5-3(6)1-2-4(7)8/h2-6,9,13-14H,7-8,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFUFWLEJKQGHVKG-WLHGVMLRSA-N
MW369.42 g/mol
LogP2.23
Rot. Bonds3

About (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline

(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline (PubChem CID 158143559) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
PubChem CID158143559
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
SMILESCN1C2CCC1CN(c1ccc3ccccc3n1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H19N3.C4H4O4/c1-18-13-7-8-14(18)11-19(10-13)16-9-6-12-4-2-3-5-15(12)17-16;5-3(6)1-2-4(7)8/h2-6,9,13-14H,7-8,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFUFWLEJKQGHVKG-WLHGVMLRSA-N
XLogP2.23
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.23
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;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline (CID 158143559) is (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline is CN1C2CCC1CN(c1ccc3ccccc3n1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline?
The InChIKey is FUFWLEJKQGHVKG-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H19N3.C4H4O4/c1-18-13-7-8-14(18)11-19(10-13)16-9-6-12-4-2-3-5-15(12)17-16;5-3(6)1-2-4(7)8/h2-6,9,13-14H,7-8,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline?
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline has a molecular weight of 369.42 g/mol, XLogP of 2.23, 3 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;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline is sourced from PubChem (CID 158143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).