[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate

C25H21NO4 — CID 162646753

IUPAC[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N3C(=O)[C@H]4C5C=CC(C6CC65)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-13-2-4-14(5-3-13)25(29)30-16-8-6-15(7-9-16)26-23(27)21-17-10-11-18(20-12-19(17)20)22(21)24(26)28/h2-11,17-22H,12H2,1H3/t17?,18?,19?,20?,21-,22-/m0/s1
InChIKeyBDBIKAPQJQNQBS-OGKXSSEESA-N
MW399.45 g/mol
LogP3.77
Rot. Bonds3

About [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate

[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate (PubChem CID 162646753) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate
PubChem CID162646753
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N3C(=O)[C@H]4C5C=CC(C6CC65)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-13-2-4-14(5-3-13)25(29)30-16-8-6-15(7-9-16)26-23(27)21-17-10-11-18(20-12-19(17)20)22(21)24(26)28/h2-11,17-22H,12H2,1H3/t17?,18?,19?,20?,21-,22-/m0/s1
InChIKeyBDBIKAPQJQNQBS-OGKXSSEESA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate (CID 162646753) is [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(N3C(=O)[C@H]4C5C=CC(C6CC65)[C@@H]4C3=O)cc2)cc1.
What is the InChIKey of [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate?
The InChIKey is BDBIKAPQJQNQBS-OGKXSSEESA-N. The full InChI is InChI=1S/C25H21NO4/c1-13-2-4-14(5-3-13)25(29)30-16-8-6-15(7-9-16)26-23(27)21-17-10-11-18(20-12-19(17)20)22(21)24(26)28/h2-11,17-22H,12H2,1H3/t17?,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate?
[4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate has a molecular weight of 399.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 162646753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).