(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C21H22N2O4 — CID 137068714

IUPAC(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCC(C)Oc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(O)c1
InChIInChI=1S/C21H22N2O4/c1-10(2)27-12-4-3-11(17(24)7-12)9-22-23-20(25)18-13-5-6-14(16-8-15(13)16)19(18)21(23)26/h3-7,9-10,13-16,18-19,24H,8H2,1-2H3/b22-9-/t13-,14-,15-,16-,18+,19+/m0/s1
InChIKeyDBYUGWQZRAKSPL-LFZXKCLQSA-N
MW366.42 g/mol
LogP2.57
Rot. Bonds4

About (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 137068714) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID137068714
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCC(C)Oc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(O)c1
InChIInChI=1S/C21H22N2O4/c1-10(2)27-12-4-3-11(17(24)7-12)9-22-23-20(25)18-13-5-6-14(16-8-15(13)16)19(18)21(23)26/h3-7,9-10,13-16,18-19,24H,8H2,1-2H3/b22-9-/t13-,14-,15-,16-,18+,19+/m0/s1
InChIKeyDBYUGWQZRAKSPL-LFZXKCLQSA-N
XLogP2.57
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 137068714) is (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CC(C)Oc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(O)c1.
What is the InChIKey of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is DBYUGWQZRAKSPL-LFZXKCLQSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-10(2)27-12-4-3-11(17(24)7-12)9-22-23-20(25)18-13-5-6-14(16-8-15(13)16)19(18)21(23)26/h3-7,9-10,13-16,18-19,24H,8H2,1-2H3/b22-9-/t13-,14-,15-,16-,18+,19+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 366.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-4-propan-2-yloxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 137068714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).