US8865911, 92 Isomer 1

C26H28N4O2 — CID 67979436

IUPAC—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21?,25?,26-/m0/s1
InChIKeySKNSXIIPICYXKY-FNEQHPHYSA-N
MW428.54 g/mol
LogP4.35
Rot. Bonds3

About US8865911, 92 Isomer 1

US8865911, 92 Isomer 1 (PubChem CID 67979436) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol.

Molecular Properties

Compound NameUS8865911, 92 Isomer 1
PubChem CID67979436
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21?,25?,26-/m0/s1
InChIKeySKNSXIIPICYXKY-FNEQHPHYSA-N
XLogP4.35
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of US8865911, 92 Isomer 1?
The IUPAC name of US8865911, 92 Isomer 1 (CID 67979436) is not available.
What is the SMILES notation for US8865911, 92 Isomer 1?
The canonical SMILES for US8865911, 92 Isomer 1 is COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of US8865911, 92 Isomer 1?
The InChIKey is SKNSXIIPICYXKY-FNEQHPHYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21?,25?,26-/m0/s1.
What are the key properties of US8865911, 92 Isomer 1?
US8865911, 92 Isomer 1 has a molecular weight of 428.54 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US8865911, 92 Isomer 1 is sourced from PubChem (CID 67979436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).