[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate

C26H24N2O7 — CID 124771587

IUPAC[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIInChI=1S/C26H24N2O7/c1-12(29)34-15-7-5-14(6-8-15)28-25(30)20-16-11-17(21(20)26(28)31)24-22(16)23(27-35-24)13-4-9-18(32-2)19(10-13)33-3/h4-10,16-17,20-22,24H,11H2,1-3H3/t16-,17+,20-,21+,22-,24-/m1/s1
InChIKeyTVMGXNWVTCMLQN-GGVRLEHLSA-N
MW476.49 g/mol
LogP2.80
Rot. Bonds5

About [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate

[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate (PubChem CID 124771587) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
PubChem CID124771587
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIInChI=1S/C26H24N2O7/c1-12(29)34-15-7-5-14(6-8-15)28-25(30)20-16-11-17(21(20)26(28)31)24-22(16)23(27-35-24)13-4-9-18(32-2)19(10-13)33-3/h4-10,16-17,20-22,24H,11H2,1-3H3/t16-,17+,20-,21+,22-,24-/m1/s1
InChIKeyTVMGXNWVTCMLQN-GGVRLEHLSA-N
XLogP2.80
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate with MolForge

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Related Compounds

[4-[(1S,2R,6S,7R,8S,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072980
[4-[(1S,2R,6R,7S,8R,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771590
[4-[(1S,2R,6S,7S,8S,12S)-5-(4-methoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 51666111
[4-[(1R,2S,6R,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771721
[4-[(1S,2R,6S,7R,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 98072981
[4-[(1S,2R,6R,7S,8R,12S)-5-(2,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771522
(1S,2R,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
2-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid
CID 18556041
10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4904097
(1S,2R,6R,7S,8R,12S)-10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 125386785
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1S,2R,6S,7R,8R,12S)-10-(4-acetylphenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072882

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
The IUPAC name of [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate (CID 124771587) is [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate.
What is the SMILES notation for [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
The canonical SMILES for [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate is COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@@H]45)[C@H]23)cc1OC.
What is the InChIKey of [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
The InChIKey is TVMGXNWVTCMLQN-GGVRLEHLSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-12(29)34-15-7-5-14(6-8-15)28-25(30)20-16-11-17(21(20)26(28)31)24-22(16)23(27-35-24)13-4-9-18(32-2)19(10-13)33-3/h4-10,16-17,20-22,24H,11H2,1-3H3/t16-,17+,20-,21+,22-,24-/m1/s1.
What are the key properties of [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate?
[4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate has a molecular weight of 476.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate is sourced from PubChem (CID 124771587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).