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

C27H26N2O5 — CID 98106644

IUPACN-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
SMILESCOc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2OC)c1
InChIInChI=1S/C27H26N2O5/c1-33-16-7-5-6-15(12-16)25(30)28(21-8-3-4-9-22(21)34-2)14-29-26(31)23-17-10-11-18(20-13-19(17)20)24(23)27(29)32/h3-12,17-20,23-24H,13-14H2,1-2H3/t17-,18+,19-,20-,23+,24+/m1/s1
InChIKeyKQZDGUXTCDGRMF-XLYFVYOPSA-N
MW458.51 g/mol
LogP3.36
Rot. Bonds6

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

N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide (PubChem CID 98106644) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
PubChem CID98106644
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC NameN-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
SMILESCOc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2OC)c1
InChIInChI=1S/C27H26N2O5/c1-33-16-7-5-6-15(12-16)25(30)28(21-8-3-4-9-22(21)34-2)14-29-26(31)23-17-10-11-18(20-13-19(17)20)24(23)27(29)32/h3-12,17-20,23-24H,13-14H2,1-2H3/t17-,18+,19-,20-,23+,24+/m1/s1
InChIKeyKQZDGUXTCDGRMF-XLYFVYOPSA-N
XLogP3.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 124714414
N-[[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 100807973
N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)benzamide
CID 98106222
N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 19646512
N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807917
4-chloro-N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)benzamide
CID 100807967
N-[[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807918
N-(4-bromophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
CID 19646380
N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
CID 19646440
N-[[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)-2-methylbenzamide
CID 98106628
N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methoxyphenyl)-2-methylbenzamide
CID 100807954
4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 19646477

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide?
The IUPAC name of N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide (CID 98106644) is N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide is COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2OC)c1.
What is the InChIKey of N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide?
The InChIKey is KQZDGUXTCDGRMF-XLYFVYOPSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-33-16-7-5-6-15(12-16)25(30)28(21-8-3-4-9-22(21)34-2)14-29-26(31)23-17-10-11-18(20-13-19(17)20)24(23)27(29)32/h3-12,17-20,23-24H,13-14H2,1-2H3/t17-,18+,19-,20-,23+,24+/m1/s1.
What are the key properties of N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide?
N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide has a molecular weight of 458.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 98106644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).