ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H36N2O6 — CID 23978329

IUPACethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)O3
InChIInChI=1S/C26H36N2O6/c1-7-33-24(32)20-19-23(31)28(18(13-29)14(2)3)21(26(19)11-10-25(20,6)34-26)22(30)27-17-12-15(4)8-9-16(17)5/h8-9,12,14,18-21,29H,7,10-11,13H2,1-6H3,(H,27,30)/t18-,19-,20-,21?,25+,26?/m0/s1
InChIKeyAHIGSWDEFFENNN-SNIMKVDTSA-N
MW472.58 g/mol
LogP2.59
Rot. Bonds7

About ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978329) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23978329
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Nameethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)O3
InChIInChI=1S/C26H36N2O6/c1-7-33-24(32)20-19-23(31)28(18(13-29)14(2)3)21(26(19)11-10-25(20,6)34-26)22(30)27-17-12-15(4)8-9-16(17)5/h8-9,12,14,18-21,29H,7,10-11,13H2,1-6H3,(H,27,30)/t18-,19-,20-,21?,25+,26?/m0/s1
InChIKeyAHIGSWDEFFENNN-SNIMKVDTSA-N
XLogP2.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950379
ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866627
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866662
ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838386
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780715
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978411
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980186
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840480
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894429
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870229
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952571
ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978358

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978329) is ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)O3.
What is the InChIKey of ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is AHIGSWDEFFENNN-SNIMKVDTSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-7-33-24(32)20-19-23(31)28(18(13-29)14(2)3)21(26(19)11-10-25(20,6)34-26)22(30)27-17-12-15(4)8-9-16(17)5/h8-9,12,14,18-21,29H,7,10-11,13H2,1-6H3,(H,27,30)/t18-,19-,20-,21?,25+,26?/m0/s1.
What are the key properties of ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).