(Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane

C28H31NO5 — CID 20839864

IUPAC(Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane
SMILESCc1ccc2c(c1)C(OC1C[C@H]3CC[C@@H](C1)N3C)c1ccccc1C=C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H27NO.C4H4O4/c1-16-7-8-18-10-9-17-5-3-4-6-22(17)24(23(18)13-16)26-21-14-19-11-12-20(15-21)25(19)2;5-3(6)1-2-4(7)8/h3-10,13,19-21,24H,11-12,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20+,21?,24?;
InChIKeyWUEPTNSAPUVRJL-YTOMWFGPSA-N
MW461.56 g/mol
LogP4.92
Rot. Bonds4

About (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane

(Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane (PubChem CID 20839864) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane
PubChem CID20839864
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane
SMILESCc1ccc2c(c1)C(OC1C[C@H]3CC[C@@H](C1)N3C)c1ccccc1C=C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H27NO.C4H4O4/c1-16-7-8-18-10-9-17-5-3-4-6-22(17)24(23(18)13-16)26-21-14-19-11-12-20(15-21)25(19)2;5-3(6)1-2-4(7)8/h3-10,13,19-21,24H,11-12,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20+,21?,24?;
InChIKeyWUEPTNSAPUVRJL-YTOMWFGPSA-N
XLogP4.92
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(E)-but-2-enedioic acid;8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane
CID 6444571
(E)-but-2-enedioic acid;3-[(6-methoxy-2-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932832
(E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine
CID 6447989
(1S,5R)-3-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 70590844
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 90754912
(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932882
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (3S)-3H-indole-3-carboxylate
CID 91669551
(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
CID 171377510
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10088338
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
CID 6328639

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane (CID 20839864) is (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane is Cc1ccc2c(c1)C(OC1C[C@H]3CC[C@@H](C1)N3C)c1ccccc1C=C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is WUEPTNSAPUVRJL-YTOMWFGPSA-N. The full InChI is InChI=1S/C24H27NO.C4H4O4/c1-16-7-8-18-10-9-17-5-3-4-6-22(17)24(23(18)13-16)26-21-14-19-11-12-20(15-21)25(19)2;5-3(6)1-2-4(7)8/h3-10,13,19-21,24H,11-12,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20+,21?,24?;.
What are the key properties of (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane?
(Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 461.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(1S,5R)-8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 20839864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).