[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone

C26H26ClN3O2 — CID 155756111

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CC5C(O)C5C4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H26ClN3O2/c1-26(2,3)23-10-15(6-7-29-23)17-8-18(12-28-11-17)19-5-4-16(9-22(19)27)25(32)30-13-20-21(14-30)24(20)31/h4-12,20-21,24,31H,13-14H2,1-3H3
InChIKeyRTMSKYXVDHRNSG-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.82
Rot. Bonds3

About [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone (PubChem CID 155756111) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone
PubChem CID155756111
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CC5C(O)C5C4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H26ClN3O2/c1-26(2,3)23-10-15(6-7-29-23)17-8-18(12-28-11-17)19-5-4-16(9-22(19)27)25(32)30-13-20-21(14-30)24(20)31/h4-12,20-21,24,31H,13-14H2,1-3H3
InChIKeyRTMSKYXVDHRNSG-UHFFFAOYSA-N
XLogP4.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone (CID 155756111) is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CC5C(O)C5C4)cc3Cl)c2)ccn1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The InChIKey is RTMSKYXVDHRNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-26(2,3)23-10-15(6-7-29-23)17-8-18(12-28-11-17)19-5-4-16(9-22(19)27)25(32)30-13-20-21(14-30)24(20)31/h4-12,20-21,24,31H,13-14H2,1-3H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone has a molecular weight of 447.97 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)methanone is sourced from PubChem (CID 155756111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).