[8-(2-methylquinolin-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

C28H20N2O3 — CID 155562680

IUPAC[8-(2-methylquinolin-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
SMILESCC(=O)OC1=C(c2cc(C)nc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C28H20N2O3/c1-17-14-22(21-10-5-6-11-23(21)29-17)27-28(32-18(2)31)24-12-7-13-30(24)25-15-19-8-3-4-9-20(19)16-26(25)33-27/h3-16H,1-2H3
InChIKeyYOZTVCQULYLQFZ-UHFFFAOYSA-N
MW432.48 g/mol
LogP6.27
Rot. Bonds2

About [8-(2-methylquinolin-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-methylquinolin-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 155562680) has the molecular formula C28H20N2O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is [8-(2-methylquinolin-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-methylquinolin-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 CID155562680
Molecular FormulaC28H20N2O3
Molecular Weight432.48 g/mol
Exact Mass432.15
IUPAC Name[8-(2-methylquinolin-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
SMILESCC(=O)OC1=C(c2cc(C)nc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C28H20N2O3/c1-17-14-22(21-10-5-6-11-23(21)29-17)27-28(32-18(2)31)24-12-7-13-30(24)25-15-19-8-3-4-9-20(19)16-26(25)33-27/h3-16H,1-2H3
InChIKeyYOZTVCQULYLQFZ-UHFFFAOYSA-N
XLogP6.27
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-(2-methylquinolin-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-methylquinolin-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-methylquinolin-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 155562680) is [8-(2-methylquinolin-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-methylquinolin-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-methylquinolin-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 CC(=O)OC1=C(c2cc(C)nc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21.
What is the InChIKey of [8-(2-methylquinolin-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 YOZTVCQULYLQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O3/c1-17-14-22(21-10-5-6-11-23(21)29-17)27-28(32-18(2)31)24-12-7-13-30(24)25-15-19-8-3-4-9-20(19)16-26(25)33-27/h3-16H,1-2H3.
What are the key properties of [8-(2-methylquinolin-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-methylquinolin-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 432.48 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methylquinolin-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 155562680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).