cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C86H90N8O18 — CID 161068749

IUPACcis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCCOC(=O)[C@H]1CCC[C@@H](O)C1NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.CCOC(=O)[C@H]1CCC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.Cc1cc(COc2ccc(C(=O)NC3[C@@H](C(=O)NO)CCC[C@@H]3O)cc2)c2ccccc2n1
InChIInChI=1S/C34H33N3O8.C27H30N2O5.C25H27N3O5/c1-3-43-34(40)28-8-6-10-30(45-33(39)23-11-15-25(16-12-23)37(41)42)31(28)36-32(38)22-13-17-26(18-14-22)44-20-24-19-21(2)35-29-9-5-4-7-27(24)29;1-3-33-27(32)22-8-6-10-24(30)25(22)29-26(31)18-11-13-20(14-12-18)34-16-19-15-17(2)28-23-9-5-4-7-21(19)23;1-15-13-17(19-5-2-3-7-21(19)26-15)14-33-18-11-9-16(10-12-18)24(30)27-23-20(25(31)28-32)6-4-8-22(23)29/h4-5,7,9,11-19,28,30-31H,3,6,8,10,20H2,1-2H3,(H,36,38);4-5,7,9,11-15,22,24-25,30H,3,6,8,10,16H2,1-2H3,(H,29,31);2-3,5,7,9-13,20,22-23,29,32H,4,6,8,14H2,1H3,(H,27,30)(H,28,31)/t28-,30-,31?;22-,24+,25?;20-,22-,23?/m000/s1
InChIKeyUEJLSKVRNVBHMS-WVUMCONCSA-N
MW1523.70 g/mol
LogP12.55
Rot. Bonds23

About cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 161068749) has the molecular formula C86H90N8O18 and a molecular weight of 1523.70 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID161068749
Molecular FormulaC86H90N8O18
Molecular Weight1523.70 g/mol
Exact Mass1522.64
IUPAC Namecis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCCOC(=O)[C@H]1CCC[C@@H](O)C1NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.CCOC(=O)[C@H]1CCC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.Cc1cc(COc2ccc(C(=O)NC3[C@@H](C(=O)NO)CCC[C@@H]3O)cc2)c2ccccc2n1
InChIInChI=1S/C34H33N3O8.C27H30N2O5.C25H27N3O5/c1-3-43-34(40)28-8-6-10-30(45-33(39)23-11-15-25(16-12-23)37(41)42)31(28)36-32(38)22-13-17-26(18-14-22)44-20-24-19-21(2)35-29-9-5-4-7-27(24)29;1-3-33-27(32)22-8-6-10-24(30)25(22)29-26(31)18-11-13-20(14-12-18)34-16-19-15-17(2)28-23-9-5-4-7-21(19)23;1-15-13-17(19-5-2-3-7-21(19)26-15)14-33-18-11-9-16(10-12-18)24(30)27-23-20(25(31)28-32)6-4-8-22(23)29/h4-5,7,9,11-19,28,30-31H,3,6,8,10,20H2,1-2H3,(H,36,38);4-5,7,9,11-15,22,24-25,30H,3,6,8,10,16H2,1-2H3,(H,29,31);2-3,5,7,9-13,20,22-23,29,32H,4,6,8,14H2,1H3,(H,27,30)(H,28,31)/t28-,30-,31?;22-,24+,25?;20-,22-,23?/m000/s1
InChIKeyUEJLSKVRNVBHMS-WVUMCONCSA-N
XLogP12.55
TPSA365.49 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001523.70
LogP ≤ 512.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide with MolForge

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Related Compounds

cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate
CID 58582396
N-[2-(azetidin-1-yl)-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729933
[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate
CID 20729910
N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 87907442
N-[2-(hydroxycarbamoyl)cyclopentyl]-6-[(2-methylquinolin-4-yl)methoxy]naphthalene-2-carboxamide
CID 22258460
N-(2-ethyl-6-methylcyclohexyl)-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729941
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907192
(3R,4R)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907236
N-[2-(dimethylamino)-6-methylcyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729939
1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 22258660
(2S,3R)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-2-carboxamide
CID 20729877
N-[(1R,2S)-2-(hydroxycarbamoyl)-4-(methylamino)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 59876337

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 161068749) is cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is CCOC(=O)[C@H]1CCC[C@@H](O)C1NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.CCOC(=O)[C@H]1CCC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.Cc1cc(COc2ccc(C(=O)NC3[C@@H](C(=O)NO)CCC[C@@H]3O)cc2)c2ccccc2n1.
What is the InChIKey of cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is UEJLSKVRNVBHMS-WVUMCONCSA-N. The full InChI is InChI=1S/C34H33N3O8.C27H30N2O5.C25H27N3O5/c1-3-43-34(40)28-8-6-10-30(45-33(39)23-11-15-25(16-12-23)37(41)42)31(28)36-32(38)22-13-17-26(18-14-22)44-20-24-19-21(2)35-29-9-5-4-7-27(24)29;1-3-33-27(32)22-8-6-10-24(30)25(22)29-26(31)18-11-13-20(14-12-18)34-16-19-15-17(2)28-23-9-5-4-7-21(19)23;1-15-13-17(19-5-2-3-7-21(19)26-15)14-33-18-11-9-16(10-12-18)24(30)27-23-20(25(31)28-32)6-4-8-22(23)29/h4-5,7,9,11-19,28,30-31H,3,6,8,10,20H2,1-2H3,(H,36,38);4-5,7,9,11-15,22,24-25,30H,3,6,8,10,16H2,1-2H3,(H,29,31);2-3,5,7,9-13,20,22-23,29,32H,4,6,8,14H2,1H3,(H,27,30)(H,28,31)/t28-,30-,31?;22-,24+,25?;20-,22-,23?/m000/s1.
What are the key properties of cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 1523.70 g/mol, XLogP of 12.55, 23 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 161068749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).