(2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C27H26N2O5 — CID 176618206

IUPAC(2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCO/N=C(/COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC([C@H]5CC54)[C@@H]3C2=O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C27H26N2O5/c1-32-17-7-3-15(4-8-17)23(28-33-2)14-34-18-9-5-16(6-10-18)29-26(30)24-19-11-12-20(22-13-21(19)22)25(24)27(29)31/h3-12,19-22,24-25H,13-14H2,1-2H3/b28-23-/t19-,20?,21?,22-,24-,25+/m1/s1
InChIKeyFEILBSWRABNFNS-PTOOEQSDSA-N
MW458.51 g/mol
LogP3.68
Rot. Bonds7

About (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 176618206) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID176618206
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCO/N=C(/COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC([C@H]5CC54)[C@@H]3C2=O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C27H26N2O5/c1-32-17-7-3-15(4-8-17)23(28-33-2)14-34-18-9-5-16(6-10-18)29-26(30)24-19-11-12-20(22-13-21(19)22)25(24)27(29)31/h3-12,19-22,24-25H,13-14H2,1-2H3/b28-23-/t19-,20?,21?,22-,24-,25+/m1/s1
InChIKeyFEILBSWRABNFNS-PTOOEQSDSA-N
XLogP3.68
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217178
(1R,2S,6S,7S,8S,10S)-4-[4-(4-methoxyphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157447
4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)benzamide
CID 3607690
(1S,2R,6R,7S,8R,10R)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720773
(1S,2R,6R,7S,8R,10S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720774
(1R,2R,6S,7S,8R,10R)-4-(4-propoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50904316
(1R,2R,7S,11S,12S)-11,12-dihydroxy-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 176618282
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714474

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 176618206) is (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CO/N=C(/COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC([C@H]5CC54)[C@@H]3C2=O)cc1)c1ccc(OC)cc1.
What is the InChIKey of (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is FEILBSWRABNFNS-PTOOEQSDSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-17-7-3-15(4-8-17)23(28-33-2)14-34-18-9-5-16(6-10-18)29-26(30)24-19-11-12-20(22-13-21(19)22)25(24)27(29)31/h3-12,19-22,24-25H,13-14H2,1-2H3/b28-23-/t19-,20?,21?,22-,24-,25+/m1/s1.
What are the key properties of (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 458.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R,10S)-4-[4-[(2E)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 176618206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).