Lanabecestat

C26H28N4O — CID 67979346

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1
InChIKeyWKDNQONLGXOZRG-BOPKNSRXSA-N
MW412.54 g/mol
LogP4.24
Rot. Bonds2

About Lanabecestat

Lanabecestat (PubChem CID 67979346) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol.

Molecular Properties

Compound NameLanabecestat
PubChem CID67979346
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1
InChIKeyWKDNQONLGXOZRG-BOPKNSRXSA-N
XLogP4.24
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.24
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 Lanabecestat?
The IUPAC name of Lanabecestat (CID 67979346) is not available.
What is the SMILES notation for Lanabecestat?
The canonical SMILES for Lanabecestat is CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of Lanabecestat?
The InChIKey is WKDNQONLGXOZRG-BOPKNSRXSA-N. The full InChI is InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1.
What are the key properties of Lanabecestat?
Lanabecestat has a molecular weight of 412.54 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Lanabecestat is sourced from PubChem (CID 67979346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).