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

C29H26N2O6 — CID 98107146

IUPAC[3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1
InChIInChI=1S/C29H26N2O6/c1-36-18-6-2-4-16(11-18)30-14-15(10-24(30)32)29(35)37-19-7-3-5-17(12-19)31-27(33)25-20-8-9-21(23-13-22(20)23)26(25)28(31)34/h2-9,11-12,15,20-23,25-26H,10,13-14H2,1H3/t15-,20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyNKXBKOFKMPXLPK-ANLPNZCYSA-N
MW498.54 g/mol
LogP3.21
Rot. Bonds5

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

[3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 98107146) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID98107146
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name[3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1
InChIInChI=1S/C29H26N2O6/c1-36-18-6-2-4-16(11-18)30-14-15(10-24(30)32)29(35)37-19-7-3-5-17(12-19)31-27(33)25-20-8-9-21(23-13-22(20)23)26(25)28(31)34/h2-9,11-12,15,20-23,25-26H,10,13-14H2,1H3/t15-,20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyNKXBKOFKMPXLPK-ANLPNZCYSA-N
XLogP3.21
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98107122
[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716017
[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124769612
[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] acetate
CID 98072295
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
[4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716807
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98107207
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
[3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51706724
[3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124713116
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 98107146) is [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1.
What is the InChIKey of [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NKXBKOFKMPXLPK-ANLPNZCYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-36-18-6-2-4-16(11-18)30-14-15(10-24(30)32)29(35)37-19-7-3-5-17(12-19)31-27(33)25-20-8-9-21(23-13-22(20)23)26(25)28(31)34/h2-9,11-12,15,20-23,25-26H,10,13-14H2,1H3/t15-,20-,21-,22-,23-,25-,26+/m1/s1.
What are the key properties of [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98107146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).