(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

C26H25NO7 — CID 176618282

IUPAC(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
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)C4[C@@H]5C6CC6[C@@H]([C@H](O)[C@H]5O)[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H25NO7/c1-33-14-6-2-12(3-7-14)18(28)11-34-15-8-4-13(5-9-15)27-25(31)21-19-16-10-17(16)20(22(21)26(27)32)24(30)23(19)29/h2-9,16-17,19-24,29-30H,10-11H2,1H3/t16?,17?,19-,20+,21-,22?,23+,24+/m1/s1
InChIKeyWNCNNQUNHDXCQP-YNNGHFBTSA-N
MW463.49 g/mol
LogP1.68
Rot. Bonds6

About (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

(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 (PubChem CID 176618282) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176618282
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name(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
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)C4[C@@H]5C6CC6[C@@H]([C@H](O)[C@H]5O)[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H25NO7/c1-33-14-6-2-12(3-7-14)18(28)11-34-15-8-4-13(5-9-15)27-25(31)21-19-16-10-17(16)20(22(21)26(27)32)24(30)23(19)29/h2-9,16-17,19-24,29-30H,10-11H2,1H3/t16?,17?,19-,20+,21-,22?,23+,24+/m1/s1
InChIKeyWNCNNQUNHDXCQP-YNNGHFBTSA-N
XLogP1.68
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6589740
(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
(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18153901
(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
(1R,2R,6R,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98255005
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143223
(3aR,7aS)-2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 27903170
(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275537

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)COc2ccc(N3C(=O)C4[C@@H]5C6CC6[C@@H]([C@H](O)[C@H]5O)[C@H]4C3=O)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is WNCNNQUNHDXCQP-YNNGHFBTSA-N. The full InChI is InChI=1S/C26H25NO7/c1-33-14-6-2-12(3-7-14)18(28)11-34-15-8-4-13(5-9-15)27-25(31)21-19-16-10-17(16)20(22(21)26(27)32)24(30)23(19)29/h2-9,16-17,19-24,29-30H,10-11H2,1H3/t16?,17?,19-,20+,21-,22?,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176618282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).