dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate

C27H24N2O4 — CID 10939104

IUPACdimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21
InChIInChI=1S/C27H24N2O4/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3/t17-,18+,19+,20-,23+,25+/m1/s1
InChIKeyVDMWKUGXRAHBSR-PVPQCWPQSA-N
MW440.50 g/mol
LogP3.60
Rot. Bonds4

About dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate

dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate (PubChem CID 10939104) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
PubChem CID10939104
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namedimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21
InChIInChI=1S/C27H24N2O4/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3/t17-,18+,19+,20-,23+,25+/m1/s1
InChIKeyVDMWKUGXRAHBSR-PVPQCWPQSA-N
XLogP3.60
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate (CID 10939104) is dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21.
What is the InChIKey of dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
The InChIKey is VDMWKUGXRAHBSR-PVPQCWPQSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-32-26(30)21-17-13-14-18(22(21)27(31)33-2)20-19(17)23-24(15-9-5-3-6-10-15)28-29(25(20)23)16-11-7-4-8-12-16/h3-14,17-20,23,25H,1-2H3/t17-,18+,19+,20-,23+,25+/m1/s1.
What are the key properties of dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate?
dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate is sourced from PubChem (CID 10939104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).