(1alpha,1'S,4beta)-Lanabecestat

C26H28N4O — CID 67979371

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-/m1/s1
InChIKeyWKDNQONLGXOZRG-TXDAUAKNSA-N
MW412.54 g/mol
LogP4.24
Rot. Bonds2

About (1alpha,1'S,4beta)-Lanabecestat

(1alpha,1'S,4beta)-Lanabecestat (PubChem CID 67979371) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol.

Molecular Properties

Compound Name(1alpha,1'S,4beta)-Lanabecestat
PubChem CID67979371
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-/m1/s1
InChIKeyWKDNQONLGXOZRG-TXDAUAKNSA-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 (1alpha,1'S,4beta)-Lanabecestat?
The IUPAC name of (1alpha,1'S,4beta)-Lanabecestat (CID 67979371) is not available.
What is the SMILES notation for (1alpha,1'S,4beta)-Lanabecestat?
The canonical SMILES for (1alpha,1'S,4beta)-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 (1alpha,1'S,4beta)-Lanabecestat?
The InChIKey is WKDNQONLGXOZRG-TXDAUAKNSA-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-/m1/s1.
What are the key properties of (1alpha,1'S,4beta)-Lanabecestat?
(1alpha,1'S,4beta)-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 (1alpha,1'S,4beta)-Lanabecestat is sourced from PubChem (CID 67979371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).