(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide

C22H25Cl2N3O — CID 91414318

IUPAC(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Nc2cc(Cl)c(Cl)cc2N)N3C)cc1
InChIInChI=1S/C22H25Cl2N3O/c1-12-3-5-13(6-4-12)15-9-14-7-8-20(27(14)2)21(15)22(28)26-19-11-17(24)16(23)10-18(19)25/h3-6,10-11,14-15,20-21H,7-9,25H2,1-2H3,(H,26,28)/t14-,15-,20?,21?/m1/s1
InChIKeyCJYCYEMWXZBOPY-VKFLQFAXSA-N
MW418.37 g/mol
LogP5.09
Rot. Bonds3

About (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide

(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 91414318) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID91414318
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Nc2cc(Cl)c(Cl)cc2N)N3C)cc1
InChIInChI=1S/C22H25Cl2N3O/c1-12-3-5-13(6-4-12)15-9-14-7-8-20(27(14)2)21(15)22(28)26-19-11-17(24)16(23)10-18(19)25/h3-6,10-11,14-15,20-21H,7-9,25H2,1-2H3,(H,26,28)/t14-,15-,20?,21?/m1/s1
InChIKeyCJYCYEMWXZBOPY-VKFLQFAXSA-N
XLogP5.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide 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 (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 91414318) is (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide is Cc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Nc2cc(Cl)c(Cl)cc2N)N3C)cc1.
What is the InChIKey of (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is CJYCYEMWXZBOPY-VKFLQFAXSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c1-12-3-5-13(6-4-12)15-9-14-7-8-20(27(14)2)21(15)22(28)26-19-11-17(24)16(23)10-18(19)25/h3-6,10-11,14-15,20-21H,7-9,25H2,1-2H3,(H,26,28)/t14-,15-,20?,21?/m1/s1.
What are the key properties of (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide?
(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 418.37 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 91414318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).