5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol

C33H37N3O2 — CID 134959311

IUPAC5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol
SMILESC=CC1CN2CCC1CC2[C@@H](/N=C1/C=C(CCc2cc(O)cc(O)c2)CCC1)c1ccnc2ccccc12
InChIInChI=1S/C33H37N3O2/c1-2-24-21-36-15-13-25(24)19-32(36)33(30-12-14-34-31-9-4-3-8-29(30)31)35-26-7-5-6-22(16-26)10-11-23-17-27(37)20-28(38)18-23/h2-4,8-9,12,14,16-18,20,24-25,32-33,37-38H,1,5-7,10-11,13,15,19,21H2/b35-26+/t24?,25?,32?,33-/m0/s1
InChIKeyGEDOTTVYXJJMBY-MJRDXQLDSA-N
MW507.68 g/mol
LogP6.77
Rot. Bonds7

About 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol

5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol (PubChem CID 134959311) has the molecular formula C33H37N3O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol
PubChem CID134959311
Molecular FormulaC33H37N3O2
Molecular Weight507.68 g/mol
Exact Mass507.29
IUPAC Name5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol
SMILESC=CC1CN2CCC1CC2[C@@H](/N=C1/C=C(CCc2cc(O)cc(O)c2)CCC1)c1ccnc2ccccc12
InChIInChI=1S/C33H37N3O2/c1-2-24-21-36-15-13-25(24)19-32(36)33(30-12-14-34-31-9-4-3-8-29(30)31)35-26-7-5-6-22(16-26)10-11-23-17-27(37)20-28(38)18-23/h2-4,8-9,12,14,16-18,20,24-25,32-33,37-38H,1,5-7,10-11,13,15,19,21H2/b35-26+/t24?,25?,32?,33-/m0/s1
InChIKeyGEDOTTVYXJJMBY-MJRDXQLDSA-N
XLogP6.77
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol with MolForge

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Related Compounds

Cupreine
CID 92792
Cupreidine
CID 11587639
(8alpha,9R)-10,11-Dihydrocinchonan-6',9-diol
CID 111117
O-Desmethylquinidine
CID 51196
3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383
Apoquinine
CID 44532289
N-Benzylquininium Chloride (Chiral Phase-Transfer Catalyst)
CID 10863314
2,2-dimethyl-7-pentyl-4-[1-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
CID 44522654
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride
CID 44522661
4-[3-[(3R,4R)-3-ethyl-1-propylpiperidin-4-yl]propyl]quinolin-6-ol;hydrochloride
CID 44522662
4-[(R)-[(2S,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 44532162

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol (CID 134959311) is 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol is C=CC1CN2CCC1CC2[C@@H](/N=C1/C=C(CCc2cc(O)cc(O)c2)CCC1)c1ccnc2ccccc12.
What is the InChIKey of 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol?
The InChIKey is GEDOTTVYXJJMBY-MJRDXQLDSA-N. The full InChI is InChI=1S/C33H37N3O2/c1-2-24-21-36-15-13-25(24)19-32(36)33(30-12-14-34-31-9-4-3-8-29(30)31)35-26-7-5-6-22(16-26)10-11-23-17-27(37)20-28(38)18-23/h2-4,8-9,12,14,16-18,20,24-25,32-33,37-38H,1,5-7,10-11,13,15,19,21H2/b35-26+/t24?,25?,32?,33-/m0/s1.
What are the key properties of 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol?
5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol has a molecular weight of 507.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol is sourced from PubChem (CID 134959311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).