2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide

C25H22N2O4 — CID 98148894

IUPAC2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1
InChIInChI=1S/C25H22N2O4/c1-31-14-6-4-5-13(11-14)26-23(28)17-7-2-3-8-20(17)27-24(29)21-15-9-10-16(19-12-18(15)19)22(21)25(27)30/h2-11,15-16,18-19,21-22H,12H2,1H3,(H,26,28)/t15-,16+,18-,19-,21+,22+/m1/s1
InChIKeyYUIOLTJERQAJEI-DQEBDXAXSA-N
MW414.46 g/mol
LogP3.51
Rot. Bonds4

About 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide

2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide (PubChem CID 98148894) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide
PubChem CID98148894
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1
InChIInChI=1S/C25H22N2O4/c1-31-14-6-4-5-13(11-14)26-23(28)17-7-2-3-8-20(17)27-24(29)21-15-9-10-16(19-12-18(15)19)22(21)25(27)30/h2-11,15-16,18-19,21-22H,12H2,1H3,(H,26,28)/t15-,16+,18-,19-,21+,22+/m1/s1
InChIKeyYUIOLTJERQAJEI-DQEBDXAXSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide with MolForge

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Related Compounds

2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 1311219
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
CID 21176028
N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99719336
2-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 11947096
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
CID 124724501
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 98148827
N-(3-acetylphenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719358
4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)benzamide
CID 3607690
[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
CID 3669849
(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
(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 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide?
The IUPAC name of 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide (CID 98148894) is 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide?
The canonical SMILES for 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1.
What is the InChIKey of 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide?
The InChIKey is YUIOLTJERQAJEI-DQEBDXAXSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-31-14-6-4-5-13(11-14)26-23(28)17-7-2-3-8-20(17)27-24(29)21-15-9-10-16(19-12-18(15)19)22(21)25(27)30/h2-11,15-16,18-19,21-22H,12H2,1H3,(H,26,28)/t15-,16+,18-,19-,21+,22+/m1/s1.
What are the key properties of 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide?
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 414.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 98148894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).