[1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate

C36H38N2O4S — CID 66631451

IUPAC[1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate
SMILESCCCCOC(Cc1c(C)cc2nc(-c3cccs3)ccc2c1-c1ccc2c3c(ccnc13)CCO2)OC(=O)C(C)(C)C
InChIInChI=1S/C36H38N2O4S/c1-6-7-17-41-31(42-35(39)36(3,4)5)21-26-22(2)20-28-24(10-12-27(38-28)30-9-8-19-43-30)33(26)25-11-13-29-32-23(15-18-40-29)14-16-37-34(25)32/h8-14,16,19-20,31H,6-7,15,17-18,21H2,1-5H3
InChIKeyDUMFXRLVCWCATC-UHFFFAOYSA-N
MW594.78 g/mol
LogP8.70
Rot. Bonds9

About [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate

[1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631451) has the molecular formula C36H38N2O4S and a molecular weight of 594.78 g/mol. Its IUPAC name is [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate
PubChem CID66631451
Molecular FormulaC36H38N2O4S
Molecular Weight594.78 g/mol
Exact Mass594.26
IUPAC Name[1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate
SMILESCCCCOC(Cc1c(C)cc2nc(-c3cccs3)ccc2c1-c1ccc2c3c(ccnc13)CCO2)OC(=O)C(C)(C)C
InChIInChI=1S/C36H38N2O4S/c1-6-7-17-41-31(42-35(39)36(3,4)5)21-26-22(2)20-28-24(10-12-27(38-28)30-9-8-19-43-30)33(26)25-11-13-29-32-23(15-18-40-29)14-16-37-34(25)32/h8-14,16,19-20,31H,6-7,15,17-18,21H2,1-5H3
InChIKeyDUMFXRLVCWCATC-UHFFFAOYSA-N
XLogP8.70
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate (CID 66631451) is [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate is CCCCOC(Cc1c(C)cc2nc(-c3cccs3)ccc2c1-c1ccc2c3c(ccnc13)CCO2)OC(=O)C(C)(C)C.
What is the InChIKey of [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate?
The InChIKey is DUMFXRLVCWCATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4S/c1-6-7-17-41-31(42-35(39)36(3,4)5)21-26-22(2)20-28-24(10-12-27(38-28)30-9-8-19-43-30)33(26)25-11-13-29-32-23(15-18-40-29)14-16-37-34(25)32/h8-14,16,19-20,31H,6-7,15,17-18,21H2,1-5H3.
What are the key properties of [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate?
[1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 594.78 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).