(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C22H28ClN3O5 — CID 23870214

IUPAC(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C22H28ClN3O5/c1-11-9-22-16(15(18(28)24-4)21(11,3)31-22)20(30)26(12(2)10-27)17(22)19(29)25-14-7-5-13(23)6-8-14/h5-8,11-12,15-17,27H,9-10H2,1-4H3,(H,24,28)(H,25,29)/t11?,12-,15-,16+,17?,21+,22?/m1/s1
InChIKeyDSTSDUNRJREMSQ-CAAAJMNFSA-N
MW449.94 g/mol
LogP1.42
Rot. Bonds5

About (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870214) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23870214
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Name(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C22H28ClN3O5/c1-11-9-22-16(15(18(28)24-4)21(11,3)31-22)20(30)26(12(2)10-27)17(22)19(29)25-14-7-5-13(23)6-8-14/h5-8,11-12,15-17,27H,9-10H2,1-4H3,(H,24,28)(H,25,29)/t11?,12-,15-,16+,17?,21+,22?/m1/s1
InChIKeyDSTSDUNRJREMSQ-CAAAJMNFSA-N
XLogP1.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-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-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926555
(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954455
(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842133
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980461
(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898236
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811739
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982297
(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,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,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755149
ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809888
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981984

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870214) is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(C)[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DSTSDUNRJREMSQ-CAAAJMNFSA-N. The full InChI is InChI=1S/C22H28ClN3O5/c1-11-9-22-16(15(18(28)24-4)21(11,3)31-22)20(30)26(12(2)10-27)17(22)19(29)25-14-7-5-13(23)6-8-14/h5-8,11-12,15-17,27H,9-10H2,1-4H3,(H,24,28)(H,25,29)/t11?,12-,15-,16+,17?,21+,22?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 449.94 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).