(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C44H36N6O6 — CID 102484008

IUPAC(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2C(=O)N1CCN1C(=O)[C@@H]2[C@@H]4O[C@H]([C@@H]2C1=O)[C@@H]1[C@H]4C(c2ccccc2)=NN1c1ccccc1)[C@@H]1[C@H]3C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C44H36N6O6/c51-41-27-29(39-35-31(37(27)55-39)33(23-13-5-1-6-14-23)45-49(35)25-17-9-3-10-18-25)43(53)47(41)21-22-48-42(52)28-30(44(48)54)40-36-32(38(28)56-40)34(24-15-7-2-8-16-24)46-50(36)26-19-11-4-12-20-26/h1-20,27-32,35-40H,21-22H2/t27-,28-,29+,30+,31+,32+,35-,36-,37-,38-,39+,40+/m0/s1
InChIKeyDCWBWPPDYMRWHT-LJEZJNORSA-N
MW744.81 g/mol
LogP3.57
Rot. Bonds7

About (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 102484008) has the molecular formula C44H36N6O6 and a molecular weight of 744.81 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID102484008
Molecular FormulaC44H36N6O6
Molecular Weight744.81 g/mol
Exact Mass744.27
IUPAC Name(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2C(=O)N1CCN1C(=O)[C@@H]2[C@@H]4O[C@H]([C@@H]2C1=O)[C@@H]1[C@H]4C(c2ccccc2)=NN1c1ccccc1)[C@@H]1[C@H]3C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C44H36N6O6/c51-41-27-29(39-35-31(37(27)55-39)33(23-13-5-1-6-14-23)45-49(35)25-17-9-3-10-18-25)43(53)47(41)21-22-48-42(52)28-30(44(48)54)40-36-32(38(28)56-40)34(24-15-7-2-8-16-24)46-50(36)26-19-11-4-12-20-26/h1-20,27-32,35-40H,21-22H2/t27-,28-,29+,30+,31+,32+,35-,36-,37-,38-,39+,40+/m0/s1
InChIKeyDCWBWPPDYMRWHT-LJEZJNORSA-N
XLogP3.57
TPSA124.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.81
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 102484008) is (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@@H]3O[C@H]([C@@H]2C(=O)N1CCN1C(=O)[C@@H]2[C@@H]4O[C@H]([C@@H]2C1=O)[C@@H]1[C@H]4C(c2ccccc2)=NN1c1ccccc1)[C@@H]1[C@H]3C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is DCWBWPPDYMRWHT-LJEZJNORSA-N. The full InChI is InChI=1S/C44H36N6O6/c51-41-27-29(39-35-31(37(27)55-39)33(23-13-5-1-6-14-23)45-49(35)25-17-9-3-10-18-25)43(53)47(41)21-22-48-42(52)28-30(44(48)54)40-36-32(38(28)56-40)34(24-15-7-2-8-16-24)46-50(36)26-19-11-4-12-20-26/h1-20,27-32,35-40H,21-22H2/t27-,28-,29+,30+,31+,32+,35-,36-,37-,38-,39+,40+/m0/s1.
What are the key properties of (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 744.81 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,12R)-10-[2-[(1R,2S,6S,7R,8S,12R)-9,11-dioxo-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl]-3,5-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 102484008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).