(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one

C11H14N2O2 — CID 134377457

IUPAC(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one
SMILESNN1C(=O)[C@H]2C3C=CC([C@H]2C1O)[C@@H]1C[C@H]31
InChIInChI=1S/C11H14N2O2/c12-13-10(14)8-4-1-2-5(7-3-6(4)7)9(8)11(13)15/h1-2,4-10,14H,3,12H2/t4?,5?,6-,7+,8+,9-,10?/m0/s1
InChIKeyRUOPZZLSKYXCHN-LYILPZOGSA-N
MW206.25 g/mol
LogP-0.29
Rot. Bonds

About (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one

(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one (PubChem CID 134377457) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one.

Molecular Properties

Compound Name(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one
PubChem CID134377457
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one
SMILESNN1C(=O)[C@H]2C3C=CC([C@H]2C1O)[C@@H]1C[C@H]31
InChIInChI=1S/C11H14N2O2/c12-13-10(14)8-4-1-2-5(7-3-6(4)7)9(8)11(13)15/h1-2,4-10,14H,3,12H2/t4?,5?,6-,7+,8+,9-,10?/m0/s1
InChIKeyRUOPZZLSKYXCHN-LYILPZOGSA-N
XLogP-0.29
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124832191
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
pentacyclo[7.5.0.02,8.03,12.05,11]tetradeca-6,13-dien-4-one
CID 102239353
(2R)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99984139
3-[(1R,2S,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940909
3-[(1R,2R,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940905
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one?
The IUPAC name of (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one (CID 134377457) is (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one.
What is the SMILES notation for (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one?
The canonical SMILES for (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one is NN1C(=O)[C@H]2C3C=CC([C@H]2C1O)[C@@H]1C[C@H]31.
What is the InChIKey of (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one?
The InChIKey is RUOPZZLSKYXCHN-LYILPZOGSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-13-10(14)8-4-1-2-5(7-3-6(4)7)9(8)11(13)15/h1-2,4-10,14H,3,12H2/t4?,5?,6-,7+,8+,9-,10?/m0/s1.
What are the key properties of (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one?
(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one has a molecular weight of 206.25 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one is sourced from PubChem (CID 134377457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).