ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H30N2O6 — CID 23871317

IUPACethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-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](CC)CO)[C@H](C(=O)Nc3ccc4ccccc4c3)[C@]23CC[C@H]1O3
InChIInChI=1S/C26H30N2O6/c1-3-18(14-29)28-22(23(30)27-17-10-9-15-7-5-6-8-16(15)13-17)26-12-11-19(34-26)20(21(26)24(28)31)25(32)33-4-2/h5-10,13,18-22,29H,3-4,11-12,14H2,1-2H3,(H,27,30)/t18-,19+,20-,21-,22+,26-/m0/s1
InChIKeyIHKVJSGQUNLMEY-AKRCNBEBSA-N
MW466.53 g/mol
LogP2.49
Rot. Bonds7

About ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871317) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23871317
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-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](CC)CO)[C@H](C(=O)Nc3ccc4ccccc4c3)[C@]23CC[C@H]1O3
InChIInChI=1S/C26H30N2O6/c1-3-18(14-29)28-22(23(30)27-17-10-9-15-7-5-6-8-16(15)13-17)26-12-11-19(34-26)20(21(26)24(28)31)25(32)33-4-2/h5-10,13,18-22,29H,3-4,11-12,14H2,1-2H3,(H,27,30)/t18-,19+,20-,21-,22+,26-/m0/s1
InChIKeyIHKVJSGQUNLMEY-AKRCNBEBSA-N
XLogP2.49
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780637
ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23982913
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,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)-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
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
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753586
(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
ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075771
ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871248
ethyl (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23955000
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896849

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871317) is ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-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](CC)CO)[C@H](C(=O)Nc3ccc4ccccc4c3)[C@]23CC[C@H]1O3.
What is the InChIKey of ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is IHKVJSGQUNLMEY-AKRCNBEBSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-3-18(14-29)28-22(23(30)27-17-10-9-15-7-5-6-8-16(15)13-17)26-12-11-19(34-26)20(21(26)24(28)31)25(32)33-4-2/h5-10,13,18-22,29H,3-4,11-12,14H2,1-2H3,(H,27,30)/t18-,19+,20-,21-,22+,26-/m0/s1.
What are the key properties of ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).