(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione

C26H24N2O4 — CID 69413268

IUPAC(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
SMILESCOc1ccc2c(c1)N(C)C(=O)CN1C(=O)[C@@H](OCc3ccccc3)[C@]21c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-27-22-15-20(31-2)13-14-21(22)26(19-11-7-4-8-12-19)24(25(30)28(26)16-23(27)29)32-17-18-9-5-3-6-10-18/h3-15,24H,16-17H2,1-2H3/t24-,26+/m1/s1
InChIKeyHKHVENUCNSGWEE-RSXGOPAZSA-N
MW428.49 g/mol
LogP3.34
Rot. Bonds5

About (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione

(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione (PubChem CID 69413268) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione.

Molecular Properties

Compound Name(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
PubChem CID69413268
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione
SMILESCOc1ccc2c(c1)N(C)C(=O)CN1C(=O)[C@@H](OCc3ccccc3)[C@]21c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-27-22-15-20(31-2)13-14-21(22)26(19-11-7-4-8-12-19)24(25(30)28(26)16-23(27)29)32-17-18-9-5-3-6-10-18/h3-15,24H,16-17H2,1-2H3/t24-,26+/m1/s1
InChIKeyHKHVENUCNSGWEE-RSXGOPAZSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
The IUPAC name of (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione (CID 69413268) is (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione.
What is the SMILES notation for (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
The canonical SMILES for (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione is COc1ccc2c(c1)N(C)C(=O)CN1C(=O)[C@@H](OCc3ccccc3)[C@]21c1ccccc1.
What is the InChIKey of (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
The InChIKey is HKHVENUCNSGWEE-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-27-22-15-20(31-2)13-14-21(22)26(19-11-7-4-8-12-19)24(25(30)28(26)16-23(27)29)32-17-18-9-5-3-6-10-18/h3-15,24H,16-17H2,1-2H3/t24-,26+/m1/s1.
What are the key properties of (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione?
(2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione has a molecular weight of 428.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-11-methoxy-8-methyl-2-phenyl-3-phenylmethoxy-5,8-diazatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-4,7-dione is sourced from PubChem (CID 69413268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).