bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)

C80H96N4O12 — CID 161248191

IUPACbis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)
SMILESCCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC.CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC.CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1.CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1
InChIInChI=1S/2C21H25NO4.2C19H23NO2/c2*1-4-13-11-16-12-15(7-10-18(16)22-19(13)21(24)26-3)20(23)14-5-8-17(25-2)9-6-14;2*1-3-13-10-16-11-15(6-9-18(16)20-12-13)19(21)14-4-7-17(22-2)8-5-14/h2*7,10-12,14,17H,4-6,8-9H2,1-3H3;2*6,9-12,14,17H,3-5,7-8H2,1-2H3
InChIKeyVAXJSWHTMSBPPT-UHFFFAOYSA-N
MW1305.66 g/mol
LogP16.31
Rot. Bonds18

About bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)

bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate) (PubChem CID 161248191) has the molecular formula C80H96N4O12 and a molecular weight of 1305.66 g/mol. Its IUPAC name is bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate).

Molecular Properties

Compound Namebis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)
PubChem CID161248191
Molecular FormulaC80H96N4O12
Molecular Weight1305.66 g/mol
Exact Mass1304.70
IUPAC Namebis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)
SMILESCCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC.CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC.CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1.CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1
InChIInChI=1S/2C21H25NO4.2C19H23NO2/c2*1-4-13-11-16-12-15(7-10-18(16)22-19(13)21(24)26-3)20(23)14-5-8-17(25-2)9-6-14;2*1-3-13-10-16-11-15(6-9-18(16)20-12-13)19(21)14-4-7-17(22-2)8-5-14/h2*7,10-12,14,17H,4-6,8-9H2,1-3H3;2*6,9-12,14,17H,3-5,7-8H2,1-2H3
InChIKeyVAXJSWHTMSBPPT-UHFFFAOYSA-N
XLogP16.31
TPSA209.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.66
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)?
The IUPAC name of bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate) (CID 161248191) is bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate).
What is the SMILES notation for bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)?
The canonical SMILES for bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate) is CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC.CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC.CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1.CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1.
What is the InChIKey of bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)?
The InChIKey is VAXJSWHTMSBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25NO4.2C19H23NO2/c2*1-4-13-11-16-12-15(7-10-18(16)22-19(13)21(24)26-3)20(23)14-5-8-17(25-2)9-6-14;2*1-3-13-10-16-11-15(6-9-18(16)20-12-13)19(21)14-4-7-17(22-2)8-5-14/h2*7,10-12,14,17H,4-6,8-9H2,1-3H3;2*6,9-12,14,17H,3-5,7-8H2,1-2H3.
What are the key properties of bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate)?
bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate) has a molecular weight of 1305.66 g/mol, XLogP of 16.31, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-ethylquinolin-6-yl)-(4-methoxycyclohexyl)methanone);bis(methyl 3-ethyl-6-(4-methoxycyclohexanecarbonyl)quinoline-2-carboxylate) is sourced from PubChem (CID 161248191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).