tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate

C26H32N2O2 — CID 155525146

IUPACtert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(ccc4c3CCCC4)[C@@H]21
InChIInChI=1S/C26H32N2O2/c1-26(2,3)30-25(29)28-16-15-21-22(18-10-5-4-6-11-18)27-23-19-12-8-7-9-17(19)13-14-20(23)24(21)28/h4-6,10-11,13-14,21-22,24,27H,7-9,12,15-16H2,1-3H3/t21-,22-,24+/m1/s1
InChIKeyYPEBIXGKOUDPHV-AKFKNWHVSA-N
MW404.55 g/mol
LogP6.03
Rot. Bonds1

About tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate

tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate (PubChem CID 155525146) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
PubChem CID155525146
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Nametert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(ccc4c3CCCC4)[C@@H]21
InChIInChI=1S/C26H32N2O2/c1-26(2,3)30-25(29)28-16-15-21-22(18-10-5-4-6-11-18)27-23-19-12-8-7-9-17(19)13-14-20(23)24(21)28/h4-6,10-11,13-14,21-22,24,27H,7-9,12,15-16H2,1-3H3/t21-,22-,24+/m1/s1
InChIKeyYPEBIXGKOUDPHV-AKFKNWHVSA-N
XLogP6.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
The IUPAC name of tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate (CID 155525146) is tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
The canonical SMILES for tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccccc3)Nc3c(ccc4c3CCCC4)[C@@H]21.
What is the InChIKey of tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
The InChIKey is YPEBIXGKOUDPHV-AKFKNWHVSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-26(2,3)30-25(29)28-16-15-21-22(18-10-5-4-6-11-18)27-23-19-12-8-7-9-17(19)13-14-20(23)24(21)28/h4-6,10-11,13-14,21-22,24,27H,7-9,12,15-16H2,1-3H3/t21-,22-,24+/m1/s1.
What are the key properties of tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate is sourced from PubChem (CID 155525146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).