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

C25H34N2O6 — CID 23866662

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@]1(CC)O3
InChIInChI=1S/C25H34N2O6/c1-6-24-10-11-25(33-24)18(19(24)23(31)32-7-2)22(30)27(16(5)13-28)20(25)21(29)26-17-12-14(3)8-9-15(17)4/h8-9,12,16,18-20,28H,6-7,10-11,13H2,1-5H3,(H,26,29)/t16-,18+,19-,20?,24+,25?/m1/s1
InChIKeyKWOOYTXSNRDBCP-CVXLLWHKSA-N
MW458.56 g/mol
LogP2.34
Rot. Bonds7

About 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

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 (PubChem CID 23866662) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23866662
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@]1(CC)O3
InChIInChI=1S/C25H34N2O6/c1-6-24-10-11-25(33-24)18(19(24)23(31)32-7-2)22(30)27(16(5)13-28)20(25)21(29)26-17-12-14(3)8-9-15(17)4/h8-9,12,16,18-20,28H,6-7,10-11,13H2,1-5H3,(H,26,29)/t16-,18+,19-,20?,24+,25?/m1/s1
InChIKeyKWOOYTXSNRDBCP-CVXLLWHKSA-N
XLogP2.34
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780704
ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950360
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
(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
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868645
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
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
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924778
ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950423
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-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 23838317
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@]1(CC)O3.
What is the InChIKey of 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?
The InChIKey is KWOOYTXSNRDBCP-CVXLLWHKSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-24-10-11-25(33-24)18(19(24)23(31)32-7-2)22(30)27(16(5)13-28)20(25)21(29)26-17-12-14(3)8-9-15(17)4/h8-9,12,16,18-20,28H,6-7,10-11,13H2,1-5H3,(H,26,29)/t16-,18+,19-,20?,24+,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23866662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).