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

C20H20N2O7 — CID 18556041

IUPAC2-[(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
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIInChI=1S/C20H20N2O7/c1-27-11-4-3-8(5-12(11)28-2)17-16-9-6-10(18(16)29-21-17)15-14(9)19(25)22(20(15)26)7-13(23)24/h3-5,9-10,14-16,18H,6-7H2,1-2H3,(H,23,24)/t9-,10+,14-,15+,16-,18-/m1/s1
InChIKeyKBCAYHGOFXNCIX-OIUHXKLASA-N
MW400.39 g/mol
LogP0.76
Rot. Bonds5

About 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

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 (PubChem CID 18556041) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID18556041
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name2-[(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
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIInChI=1S/C20H20N2O7/c1-27-11-4-3-8(5-12(11)28-2)17-16-9-6-10(18(16)29-21-17)15-14(9)19(25)22(20(15)26)7-13(23)24/h3-5,9-10,14-16,18H,6-7H2,1-2H3,(H,23,24)/t9-,10+,14-,15+,16-,18-/m1/s1
InChIKeyKBCAYHGOFXNCIX-OIUHXKLASA-N
XLogP0.76
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[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
10-cyclohexyl-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4902684
(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808158
5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4911762
(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
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,2S,6R,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 99720116
(1R,2R,6S,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 18390684
10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
CID 2767569
2-[5-[2-(cyanomethoxy)phenyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid
CID 4901583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]45)[C@H]23)cc1OC.
What is the InChIKey of 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?
The InChIKey is KBCAYHGOFXNCIX-OIUHXKLASA-N. The full InChI is InChI=1S/C20H20N2O7/c1-27-11-4-3-8(5-12(11)28-2)17-16-9-6-10(18(16)29-21-17)15-14(9)19(25)22(20(15)26)7-13(23)24/h3-5,9-10,14-16,18H,6-7H2,1-2H3,(H,23,24)/t9-,10+,14-,15+,16-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.39 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).