(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

C32H40ClN3O6 — CID 23811513

IUPAC(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
SMILESCCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc4c(C)cccc4Cl)C34CC[C@]2(CC)O4)cc1
InChIInChI=1S/C32H40ClN3O6/c1-6-31-15-16-32(42-31)25(24(31)28(38)34-20-11-13-21(14-12-20)41-7-2)30(40)36(23(17-37)18(3)4)27(32)29(39)35-26-19(5)9-8-10-22(26)33/h8-14,18,23-25,27,37H,6-7,15-17H2,1-5H3,(H,34,38)(H,35,39)/t23-,24+,25-,27?,31-,32?/m0/s1
InChIKeyLCOSCOHAQUZWHJ-YBIMGVBLSA-N
MW598.14 g/mol
LogP4.80
Rot. Bonds10

About (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

(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 (PubChem CID 23811513) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23811513
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name(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
SMILESCCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc4c(C)cccc4Cl)C34CC[C@]2(CC)O4)cc1
InChIInChI=1S/C32H40ClN3O6/c1-6-31-15-16-32(42-31)25(24(31)28(38)34-20-11-13-21(14-12-20)41-7-2)30(40)36(23(17-37)18(3)4)27(32)29(39)35-26-19(5)9-8-10-22(26)33/h8-14,18,23-25,27,37H,6-7,15-17H2,1-5H3,(H,34,38)(H,35,39)/t23-,24+,25-,27?,31-,32?/m0/s1
InChIKeyLCOSCOHAQUZWHJ-YBIMGVBLSA-N
XLogP4.80
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.14
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S,7S)-2-N-(2,6-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 23782685
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,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)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924225
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842080
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952679
(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-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811637
(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952550
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838344
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980364
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc4c(C)cccc4Cl)C34CC[C@]2(CC)O4)cc1.
What is the InChIKey of (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?
The InChIKey is LCOSCOHAQUZWHJ-YBIMGVBLSA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-6-31-15-16-32(42-31)25(24(31)28(38)34-20-11-13-21(14-12-20)41-7-2)30(40)36(23(17-37)18(3)4)27(32)29(39)35-26-19(5)9-8-10-22(26)33/h8-14,18,23-25,27,37H,6-7,15-17H2,1-5H3,(H,34,38)(H,35,39)/t23-,24+,25-,27?,31-,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.14 g/mol, XLogP of 4.80, 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)-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 is sourced from PubChem (CID 23811513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).