[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate

C20H21N5O4 — CID 67694729

IUPAC[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate
SMILESCOC(=O)Oc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C20H21N5O4/c1-23-17(26)15-16(25-14-10-6-9-13(14)21-18(23)25)22-19(29-20(27)28-2)24(15)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyZFUXHPLVOOWZRI-KGLIPLIRSA-N
MW395.42 g/mol
LogP2.26
Rot. Bonds3

About [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate

[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate (PubChem CID 67694729) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate
PubChem CID67694729
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate
SMILESCOC(=O)Oc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C20H21N5O4/c1-23-17(26)15-16(25-14-10-6-9-13(14)21-18(23)25)22-19(29-20(27)28-2)24(15)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyZFUXHPLVOOWZRI-KGLIPLIRSA-N
XLogP2.26
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate?
The IUPAC name of [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate (CID 67694729) is [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate.
What is the SMILES notation for [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate?
The canonical SMILES for [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate is COC(=O)Oc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate?
The InChIKey is ZFUXHPLVOOWZRI-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-23-17(26)15-16(25-14-10-6-9-13(14)21-18(23)25)22-19(29-20(27)28-2)24(15)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate?
[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate has a molecular weight of 395.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate is sourced from PubChem (CID 67694729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).