(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H38ClN3O6 — CID 23896283

IUPAC(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(O3)C(C(=O)Nc3c(C)cccc3Cl)N([C@@H](CO)CC(C)C)C(=O)[C@H]24)cc1
InChIInChI=1S/C31H38ClN3O6/c1-5-40-21-11-9-19(10-12-21)33-28(37)24-23-13-14-31(41-23)25(24)30(39)35(20(16-36)15-17(2)3)27(31)29(38)34-26-18(4)7-6-8-22(26)32/h6-12,17,20,23-25,27,36H,5,13-16H2,1-4H3,(H,33,37)(H,34,38)/t20-,23+,24-,25+,27?,31?/m1/s1
InChIKeyVJDTZAIEDPBUTR-MMMIDKTHSA-N
MW584.11 g/mol
LogP4.41
Rot. Bonds10

About (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896283) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23896283
Molecular FormulaC31H38ClN3O6
Molecular Weight584.11 g/mol
Exact Mass583.24
IUPAC Name(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(O3)C(C(=O)Nc3c(C)cccc3Cl)N([C@@H](CO)CC(C)C)C(=O)[C@H]24)cc1
InChIInChI=1S/C31H38ClN3O6/c1-5-40-21-11-9-19(10-12-21)33-28(37)24-23-13-14-31(41-23)25(24)30(39)35(20(16-36)15-17(2)3)27(31)29(38)34-26-18(4)7-6-8-22(26)32/h6-12,17,20,23-25,27,36H,5,13-16H2,1-4H3,(H,33,37)(H,34,38)/t20-,23+,24-,25+,27?,31?/m1/s1
InChIKeyVJDTZAIEDPBUTR-MMMIDKTHSA-N
XLogP4.41
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.11
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782786
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840091
ethyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866593
ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866590
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782447
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980133
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952754
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952039
(5R,6R,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896568
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755233
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783105
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811513

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896283) is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(O3)C(C(=O)Nc3c(C)cccc3Cl)N([C@@H](CO)CC(C)C)C(=O)[C@H]24)cc1.
What is the InChIKey of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VJDTZAIEDPBUTR-MMMIDKTHSA-N. The full InChI is InChI=1S/C31H38ClN3O6/c1-5-40-21-11-9-19(10-12-21)33-28(37)24-23-13-14-31(41-23)25(24)30(39)35(20(16-36)15-17(2)3)27(31)29(38)34-26-18(4)7-6-8-22(26)32/h6-12,17,20,23-25,27,36H,5,13-16H2,1-4H3,(H,33,37)(H,34,38)/t20-,23+,24-,25+,27?,31?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 584.11 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).