4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

C19H22N2O2 — CID 5475015

IUPAC4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
SMILESC/C=C1\CN2CCC1CC2C(O)c1ccnc2ccc(O)cc12
InChIInChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2+
InChIKeyVBKQRUUVDAWDIP-SWGQDTFXSA-N
MW310.40 g/mol
LogP3.01
Rot. Bonds2

About 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (PubChem CID 5475015) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
PubChem CID5475015
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
SMILESC/C=C1\CN2CCC1CC2C(O)c1ccnc2ccc(O)cc12
InChIInChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2+
InChIKeyVBKQRUUVDAWDIP-SWGQDTFXSA-N
XLogP3.01
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
The IUPAC name of 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (CID 5475015) is 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.
What is the SMILES notation for 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
The canonical SMILES for 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is C/C=C1\CN2CCC1CC2C(O)c1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
The InChIKey is VBKQRUUVDAWDIP-SWGQDTFXSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2+.
What are the key properties of 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?
4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol has a molecular weight of 310.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is sourced from PubChem (CID 5475015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).