(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

C27H25NO6 — CID 169217178

IUPAC(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
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)cc1OC
InChIInChI=1S/C27H25NO6/c1-32-22-10-3-14(11-23(22)33-2)21(29)13-34-16-6-4-15(5-7-16)28-26(30)24-17-8-9-18(20-12-19(17)20)25(24)27(28)31/h3-11,17-20,24-25H,12-13H2,1-2H3/t17-,18+,19+,20-,24-,25+
InChIKeyGDDIMTQITLQOOQ-OEIBJXBFSA-N
MW459.50 g/mol
LogP3.52
Rot. Bonds7

About (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

(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 (PubChem CID 169217178) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169217178
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(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
SMILESCOc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)cc1OC
InChIInChI=1S/C27H25NO6/c1-32-22-10-3-14(11-23(22)33-2)21(29)13-34-16-6-4-15(5-7-16)28-26(30)24-17-8-9-18(20-12-19(17)20)25(24)27(28)31/h3-11,17-20,24-25H,12-13H2,1-2H3/t17-,18+,19+,20-,24-,25+
InChIKeyGDDIMTQITLQOOQ-OEIBJXBFSA-N
XLogP3.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217001
(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
(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
(1R,2S,6S,7R,8S,10S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151169
(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722555
(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
(1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217189
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)cc2)cc1OC.
What is the InChIKey of (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?
The InChIKey is GDDIMTQITLQOOQ-OEIBJXBFSA-N. The full InChI is InChI=1S/C27H25NO6/c1-32-22-10-3-14(11-23(22)33-2)21(29)13-34-16-6-4-15(5-7-16)28-26(30)24-17-8-9-18(20-12-19(17)20)25(24)27(28)31/h3-11,17-20,24-25H,12-13H2,1-2H3/t17-,18+,19+,20-,24-,25+.
What are the key properties of (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?
(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 has a molecular weight of 459.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169217178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).