(1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene

C25H27N5 — CID 143687329

IUPAC(1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene
SMILESc1ccc([C@@H]2Nc3ccnc4c3N3[C@H](CCCN4)CCN[C@@]23c2ccccc2)cc1
InChIInChI=1S/C25H27N5/c1-3-8-18(9-4-1)23-25(19-10-5-2-6-11-19)28-17-13-20-12-7-15-26-24-22(30(20)25)21(29-23)14-16-27-24/h1-6,8-11,14,16,20,23,28-29H,7,12-13,15,17H2,(H,26,27)/t20-,23+,25-/m1/s1
InChIKeyXYYKZBZPYCFVIG-JHMXWDHMSA-N
MW397.53 g/mol
LogP4.48
Rot. Bonds2

About (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene

(1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene (PubChem CID 143687329) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene.

Molecular Properties

Compound Name(1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene
PubChem CID143687329
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name(1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene
SMILESc1ccc([C@@H]2Nc3ccnc4c3N3[C@H](CCCN4)CCN[C@@]23c2ccccc2)cc1
InChIInChI=1S/C25H27N5/c1-3-8-18(9-4-1)23-25(19-10-5-2-6-11-19)28-17-13-20-12-7-15-26-24-22(30(20)25)21(29-23)14-16-27-24/h1-6,8-11,14,16,20,23,28-29H,7,12-13,15,17H2,(H,26,27)/t20-,23+,25-/m1/s1
InChIKeyXYYKZBZPYCFVIG-JHMXWDHMSA-N
XLogP4.48
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene?
The IUPAC name of (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene (CID 143687329) is (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene.
What is the SMILES notation for (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene?
The canonical SMILES for (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene is c1ccc([C@@H]2Nc3ccnc4c3N3[C@H](CCCN4)CCN[C@@]23c2ccccc2)cc1.
What is the InChIKey of (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene?
The InChIKey is XYYKZBZPYCFVIG-JHMXWDHMSA-N. The full InChI is InChI=1S/C25H27N5/c1-3-8-18(9-4-1)23-25(19-10-5-2-6-11-19)28-17-13-20-12-7-15-26-24-22(30(20)25)21(29-23)14-16-27-24/h1-6,8-11,14,16,20,23,28-29H,7,12-13,15,17H2,(H,26,27)/t20-,23+,25-/m1/s1.
What are the key properties of (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene?
(1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene has a molecular weight of 397.53 g/mol, XLogP of 4.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,16S)-1,16-diphenyl-2,9,11,15,17-pentazatetracyclo[8.6.2.05,17.014,18]octadeca-10,12,14(18)-triene is sourced from PubChem (CID 143687329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).