[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] N,N-diethylcarbamate

C31H27N3O3 — CID 155527033

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] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2cc(C)nc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C31H27N3O3/c1-4-33(5-2)31(35)37-30-26-15-10-16-34(26)27-18-21-11-6-7-12-22(21)19-28(27)36-29(30)24-17-20(3)32-25-14-9-8-13-23(24)25/h6-19H,4-5H2,1-3H3
InChIKeyIGRIGWWPKRSSET-UHFFFAOYSA-N
MW489.58 g/mol
LogP7.18
Rot. Bonds4

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] N,N-diethylcarbamate

[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] N,N-diethylcarbamate (PubChem CID 155527033) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 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] N,N-diethylcarbamate.

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] N,N-diethylcarbamate
PubChem CID155527033
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
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] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(c2cc(C)nc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C31H27N3O3/c1-4-33(5-2)31(35)37-30-26-15-10-16-34(26)27-18-21-11-6-7-12-22(21)19-28(27)36-29(30)24-17-20(3)32-25-14-9-8-13-23(24)25/h6-19H,4-5H2,1-3H3
InChIKeyIGRIGWWPKRSSET-UHFFFAOYSA-N
XLogP7.18
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.18
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] N,N-diethylcarbamate 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] N,N-diethylcarbamate?
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] N,N-diethylcarbamate (CID 155527033) 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] N,N-diethylcarbamate.
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] N,N-diethylcarbamate?
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] N,N-diethylcarbamate is CCN(CC)C(=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] N,N-diethylcarbamate?
The InChIKey is IGRIGWWPKRSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-4-33(5-2)31(35)37-30-26-15-10-16-34(26)27-18-21-11-6-7-12-22(21)19-28(27)36-29(30)24-17-20(3)32-25-14-9-8-13-23(24)25/h6-19H,4-5H2,1-3H3.
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] N,N-diethylcarbamate?
[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] N,N-diethylcarbamate has a molecular weight of 489.58 g/mol, XLogP of 7.18, 4 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] N,N-diethylcarbamate is sourced from PubChem (CID 155527033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).