CID 90056128

C25H25N3O3 — CID 90056128

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(CC2CC2)O3)c1
InChIInChI=1S/C25H25N3O3/c1-2-3-17-8-19(12-27-11-17)18-6-7-21-20(10-18)25(15-30-23(26)28-25)24(13-29-14-24)22(31-21)9-16-4-5-16/h6-8,10-12,16,22H,4-5,9,13-15H2,1H3,(H2,26,28)
InChIKeyKJZOKUPYIWIFKS-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.24
Rot. Bonds3

About CID 90056128

CID 90056128 (PubChem CID 90056128) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol.

Molecular Properties

Compound NameCID 90056128
PubChem CID90056128
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(CC2CC2)O3)c1
InChIInChI=1S/C25H25N3O3/c1-2-3-17-8-19(12-27-11-17)18-6-7-21-20(10-18)25(15-30-23(26)28-25)24(13-29-14-24)22(31-21)9-16-4-5-16/h6-8,10-12,16,22H,4-5,9,13-15H2,1H3,(H2,26,28)
InChIKeyKJZOKUPYIWIFKS-UHFFFAOYSA-N
XLogP3.24
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90056128?
The IUPAC name of CID 90056128 (CID 90056128) is not available.
What is the SMILES notation for CID 90056128?
The canonical SMILES for CID 90056128 is CC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(CC2CC2)O3)c1.
What is the InChIKey of CID 90056128?
The InChIKey is KJZOKUPYIWIFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-2-3-17-8-19(12-27-11-17)18-6-7-21-20(10-18)25(15-30-23(26)28-25)24(13-29-14-24)22(31-21)9-16-4-5-16/h6-8,10-12,16,22H,4-5,9,13-15H2,1H3,(H2,26,28).
What are the key properties of CID 90056128?
CID 90056128 has a molecular weight of 415.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056128 is sourced from PubChem (CID 90056128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).