[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate

C29H22N2O3 — CID 155553083

IUPAC[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate
SMILESCCc1cc(C2=C(OC(C)=O)c3cccn3-c3cc4ccccc4cc3O2)c2ccccc2n1
InChIInChI=1S/C29H22N2O3/c1-3-21-17-23(22-11-6-7-12-24(22)30-21)28-29(33-18(2)32)25-13-8-14-31(25)26-15-19-9-4-5-10-20(19)16-27(26)34-28/h4-17H,3H2,1-2H3
InChIKeyLHWUWCQZHJIVPT-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.52
Rot. Bonds3

About [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate

[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate (PubChem CID 155553083) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate.

Molecular Properties

Compound Name[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate
PubChem CID155553083
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate
SMILESCCc1cc(C2=C(OC(C)=O)c3cccn3-c3cc4ccccc4cc3O2)c2ccccc2n1
InChIInChI=1S/C29H22N2O3/c1-3-21-17-23(22-11-6-7-12-24(22)30-21)28-29(33-18(2)32)25-13-8-14-31(25)26-15-19-9-4-5-10-20(19)16-27(26)34-28/h4-17H,3H2,1-2H3
InChIKeyLHWUWCQZHJIVPT-UHFFFAOYSA-N
XLogP6.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate?
The IUPAC name of [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate (CID 155553083) is [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate.
What is the SMILES notation for [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate?
The canonical SMILES for [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate is CCc1cc(C2=C(OC(C)=O)c3cccn3-c3cc4ccccc4cc3O2)c2ccccc2n1.
What is the InChIKey of [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate?
The InChIKey is LHWUWCQZHJIVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-3-21-17-23(22-11-6-7-12-24(22)30-21)28-29(33-18(2)32)25-13-8-14-31(25)26-15-19-9-4-5-10-20(19)16-27(26)34-28/h4-17H,3H2,1-2H3.
What are the key properties of [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate?
[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate has a molecular weight of 446.51 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate is sourced from PubChem (CID 155553083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).