CID 138750418

C26H36N4O — CID 138750418

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21CN(CCN(C)C)C(N)=N1
InChIInChI=1S/C26H36N4O/c1-29(2)14-15-30-18-26(28-24(30)27)23-16-20(7-6-19-4-5-19)8-9-21(23)17-25(26)12-10-22(31-3)11-13-25/h8-9,16,19,22H,4-5,10-15,17-18H2,1-3H3,(H2,27,28)
InChIKeyPDQXOGAYUSPLIF-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.97
Rot. Bonds4

About CID 138750418

CID 138750418 (PubChem CID 138750418) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol.

Molecular Properties

Compound NameCID 138750418
PubChem CID138750418
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21CN(CCN(C)C)C(N)=N1
InChIInChI=1S/C26H36N4O/c1-29(2)14-15-30-18-26(28-24(30)27)23-16-20(7-6-19-4-5-19)8-9-21(23)17-25(26)12-10-22(31-3)11-13-25/h8-9,16,19,22H,4-5,10-15,17-18H2,1-3H3,(H2,27,28)
InChIKeyPDQXOGAYUSPLIF-UHFFFAOYSA-N
XLogP2.97
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 138750418?
The IUPAC name of CID 138750418 (CID 138750418) is not available.
What is the SMILES notation for CID 138750418?
The canonical SMILES for CID 138750418 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21CN(CCN(C)C)C(N)=N1.
What is the InChIKey of CID 138750418?
The InChIKey is PDQXOGAYUSPLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-29(2)14-15-30-18-26(28-24(30)27)23-16-20(7-6-19-4-5-19)8-9-21(23)17-25(26)12-10-22(31-3)11-13-25/h8-9,16,19,22H,4-5,10-15,17-18H2,1-3H3,(H2,27,28).
What are the key properties of CID 138750418?
CID 138750418 has a molecular weight of 420.60 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138750418 is sourced from PubChem (CID 138750418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).