(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

C21H22N2O7 — CID 99720116

IUPAC(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
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5C(C(=O)O)=NO[C@@H]45)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C21H22N2O7/c1-28-12-4-3-9(7-13(12)29-2)5-6-23-19(24)14-10-8-11(15(14)20(23)25)18-16(10)17(21(26)27)22-30-18/h3-4,7,10-11,14-16,18H,5-6,8H2,1-2H3,(H,26,27)/t10-,11-,14-,15-,16+,18-/m0/s1
InChIKeyBGTZBWJPVIPYKC-WMGTXGPZSA-N
MW414.41 g/mol
LogP0.95
Rot. Bonds6

About (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

(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 (PubChem CID 99720116) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99720116
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(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
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5C(C(=O)O)=NO[C@@H]45)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C21H22N2O7/c1-28-12-4-3-9(7-13(12)29-2)5-6-23-19(24)14-10-8-11(15(14)20(23)25)18-16(10)17(21(26)27)22-30-18/h3-4,7,10-11,14-16,18H,5-6,8H2,1-2H3,(H,26,27)/t10-,11-,14-,15-,16+,18-/m0/s1
InChIKeyBGTZBWJPVIPYKC-WMGTXGPZSA-N
XLogP0.95
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1R,2R,6S,7R,8R,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-carboxylate
CID 18390681
(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
(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-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 99721385
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
(1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11909661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5C(C(=O)O)=NO[C@@H]45)[C@@H]3C2=O)cc1OC.
What is the InChIKey of (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?
The InChIKey is BGTZBWJPVIPYKC-WMGTXGPZSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-28-12-4-3-9(7-13(12)29-2)5-6-23-19(24)14-10-8-11(15(14)20(23)25)18-16(10)17(21(26)27)22-30-18/h3-4,7,10-11,14-16,18H,5-6,8H2,1-2H3,(H,26,27)/t10-,11-,14-,15-,16+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.41 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99720116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).