CID 57387885

C26H28N4O2 — CID 57387885

IUPAC—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)C2(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)
InChIKeySKNSXIIPICYXKY-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.35
Rot. Bonds3

About CID 57387885

CID 57387885 (PubChem CID 57387885) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol.

Molecular Properties

Compound NameCID 57387885
PubChem CID57387885
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)C2(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)
InChIKeySKNSXIIPICYXKY-UHFFFAOYSA-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 CID 57387885?
The IUPAC name of CID 57387885 (CID 57387885) is not available.
What is the SMILES notation for CID 57387885?
The canonical SMILES for CID 57387885 is COc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 57387885?
The InChIKey is SKNSXIIPICYXKY-UHFFFAOYSA-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).
What are the key properties of CID 57387885?
CID 57387885 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 CID 57387885 is sourced from PubChem (CID 57387885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).