(5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene

C28H29N3 — CID 10386703

IUPAC(5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene
SMILESc1ccc(CCN2C[C@@H](c3ccccc3)[C@@H]3NCCc4c3n(c3ccccc43)C2)cc1
InChIInChI=1S/C28H29N3/c1-3-9-21(10-4-1)16-18-30-19-25(22-11-5-2-6-12-22)27-28-24(15-17-29-27)23-13-7-8-14-26(23)31(28)20-30/h1-14,25,27,29H,15-20H2/t25-,27-/m0/s1
InChIKeyYLVWCDMZCKWNNK-BDYUSTAISA-N
MW407.56 g/mol
LogP5.13
Rot. Bonds4

About (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene

(5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene (PubChem CID 10386703) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene.

Molecular Properties

Compound Name(5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene
PubChem CID10386703
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name(5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene
SMILESc1ccc(CCN2C[C@@H](c3ccccc3)[C@@H]3NCCc4c3n(c3ccccc43)C2)cc1
InChIInChI=1S/C28H29N3/c1-3-9-21(10-4-1)16-18-30-19-25(22-11-5-2-6-12-22)27-28-24(15-17-29-27)23-13-7-8-14-26(23)31(28)20-30/h1-14,25,27,29H,15-20H2/t25-,27-/m0/s1
InChIKeyYLVWCDMZCKWNNK-BDYUSTAISA-N
XLogP5.13
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene?
The IUPAC name of (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene (CID 10386703) is (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene.
What is the SMILES notation for (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene?
The canonical SMILES for (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene is c1ccc(CCN2C[C@@H](c3ccccc3)[C@@H]3NCCc4c3n(c3ccccc43)C2)cc1.
What is the InChIKey of (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene?
The InChIKey is YLVWCDMZCKWNNK-BDYUSTAISA-N. The full InChI is InChI=1S/C28H29N3/c1-3-9-21(10-4-1)16-18-30-19-25(22-11-5-2-6-12-22)27-28-24(15-17-29-27)23-13-7-8-14-26(23)31(28)20-30/h1-14,25,27,29H,15-20H2/t25-,27-/m0/s1.
What are the key properties of (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene?
(5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene has a molecular weight of 407.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-phenyl-8-(2-phenylethyl)-4,8,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraene is sourced from PubChem (CID 10386703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).