(E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid

C21H22N2O5 — CID 66933250

IUPAC(E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid
SMILESCN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(Oc1ccc3ncccc3c1)C2
InChIInChI=1S/C21H22N2O5/c1-23-14-6-7-21(23,17(20(26)27)11-19(24)25)12-16(10-14)28-15-4-5-18-13(9-15)3-2-8-22-18/h2-5,8-9,11,14,16H,6-7,10,12H2,1H3,(H,24,25)(H,26,27)/b17-11-
InChIKeyXKCHNNCFSDOMEA-BOPFTXTBSA-N
MW382.42 g/mol
LogP2.70
Rot. Bonds5

About (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid

(E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid (PubChem CID 66933250) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid
PubChem CID66933250
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid
SMILESCN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(Oc1ccc3ncccc3c1)C2
InChIInChI=1S/C21H22N2O5/c1-23-14-6-7-21(23,17(20(26)27)11-19(24)25)12-16(10-14)28-15-4-5-18-13(9-15)3-2-8-22-18/h2-5,8-9,11,14,16H,6-7,10,12H2,1H3,(H,24,25)(H,26,27)/b17-11-
InChIKeyXKCHNNCFSDOMEA-BOPFTXTBSA-N
XLogP2.70
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
CID 66933005
4-quinolin-6-yloxycyclohexan-1-amine
CID 83719875
6-(azetidin-3-yloxy)quinoline;hydrochloride
CID 86262635
6-(azepan-4-yloxy)quinoline
CID 117051458
3,5-dimethyl-N-(4-quinolin-6-yloxycyclohexyl)-1,2-oxazole-4-carboxamide
CID 175642486
4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 20738217
(E)-but-2-enedioic acid;bis(6-methylquinoline)
CID 139196250
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587
6-oxo-N-(4-quinolin-6-yloxycyclohexyl)pyran-3-carboxamide
CID 176505850
6-(1-piperidin-4-ylethoxy)quinoline
CID 117051472
1-(4-methylpiperidin-1-yl)-2-quinolin-6-yloxyethanone
CID 112978586
(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42432820

Frequently Asked Questions

What is the IUPAC name of (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid?
The IUPAC name of (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid (CID 66933250) is (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid is CN1C2CCC1(/C(=C\C(=O)O)C(=O)O)CC(Oc1ccc3ncccc3c1)C2.
What is the InChIKey of (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid?
The InChIKey is XKCHNNCFSDOMEA-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-23-14-6-7-21(23,17(20(26)27)11-19(24)25)12-16(10-14)28-15-4-5-18-13(9-15)3-2-8-22-18/h2-5,8-9,11,14,16H,6-7,10,12H2,1H3,(H,24,25)(H,26,27)/b17-11-.
What are the key properties of (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid?
(E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid has a molecular weight of 382.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(8-methyl-3-quinolin-6-yloxy-8-azabicyclo[3.2.1]octan-1-yl)but-2-enedioic acid is sourced from PubChem (CID 66933250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).