[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C40H44N4O9S — CID 11563981

IUPAC[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(OC(=O)[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]6O)cc5n4CC(=O)N4CCOCC4)ccc3n2)s1
InChIInChI=1S/C40H44N4O9S/c1-21-38(54-22(2)41-21)29-13-8-24-18-25(9-12-28(24)42-29)33-32(23-6-4-3-5-7-23)27-11-10-26(52-40(50)37-35(47)34(46)36(48)39(49)53-37)19-30(27)44(33)20-31(45)43-14-16-51-17-15-43/h8-13,18-19,23,34-37,39,46-49H,3-7,14-17,20H2,1-2H3/t34-,35-,36+,37-,39+/m0/s1
InChIKeyCZHBXKBQKXRVPD-HAHISVAYSA-N
MW756.88 g/mol
LogP4.21
Rot. Bonds7

About [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 11563981) has the molecular formula C40H44N4O9S and a molecular weight of 756.88 g/mol. Its IUPAC name is [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID11563981
Molecular FormulaC40H44N4O9S
Molecular Weight756.88 g/mol
Exact Mass756.28
IUPAC Name[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(OC(=O)[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]6O)cc5n4CC(=O)N4CCOCC4)ccc3n2)s1
InChIInChI=1S/C40H44N4O9S/c1-21-38(54-22(2)41-21)29-13-8-24-18-25(9-12-28(24)42-29)33-32(23-6-4-3-5-7-23)27-11-10-26(52-40(50)37-35(47)34(46)36(48)39(49)53-37)19-30(27)44(33)20-31(45)43-14-16-51-17-15-43/h8-13,18-19,23,34-37,39,46-49H,3-7,14-17,20H2,1-2H3/t34-,35-,36+,37-,39+/m0/s1
InChIKeyCZHBXKBQKXRVPD-HAHISVAYSA-N
XLogP4.21
TPSA176.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Related Compounds

2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-(2H-tetrazol-5-yl)indol-1-yl]-1-morpholin-4-ylethanone
CID 11707210
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]indole-6-carboxamide
CID 58710292
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)indole-6-carboxylic acid
CID 58710267
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
CID 11512861
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
CID 11563785
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
CID 11534840
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid
CID 69360012
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 143261915
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 11549185
2-[3-cyclohexyl-2-[2-(3,4-dimethylphenyl)quinolin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146487
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid
CID 174530817
2-[3-cyclohexyl-2-[2-(3-methoxyphenyl)quinolin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146520

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 11563981) is [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(OC(=O)[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]6O)cc5n4CC(=O)N4CCOCC4)ccc3n2)s1.
What is the InChIKey of [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is CZHBXKBQKXRVPD-HAHISVAYSA-N. The full InChI is InChI=1S/C40H44N4O9S/c1-21-38(54-22(2)41-21)29-13-8-24-18-25(9-12-28(24)42-29)33-32(23-6-4-3-5-7-23)27-11-10-26(52-40(50)37-35(47)34(46)36(48)39(49)53-37)19-30(27)44(33)20-31(45)43-14-16-51-17-15-43/h8-13,18-19,23,34-37,39,46-49H,3-7,14-17,20H2,1-2H3/t34-,35-,36+,37-,39+/m0/s1.
What are the key properties of [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 756.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indol-6-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 11563981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).