5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride

C25H36Cl2N6O — CID 90339688

IUPAC5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride
SMILESCOc1cc(Nc2nc(N3CCCC(C)(C)C3)n(C(C)C)n2)ccc1-c1ccnc(C)c1.Cl.Cl
InChIInChI=1S/C25H34N6O.2ClH/c1-17(2)31-24(30-13-7-11-25(4,5)16-30)28-23(29-31)27-20-8-9-21(22(15-20)32-6)19-10-12-26-18(3)14-19;;/h8-10,12,14-15,17H,7,11,13,16H2,1-6H3,(H,27,29);2*1H
InChIKeyOBNOKYMFLJLBBA-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.45
Rot. Bonds6

About 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride

5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride (PubChem CID 90339688) has the molecular formula C25H36Cl2N6O and a molecular weight of 507.51 g/mol. Its IUPAC name is 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride.

Molecular Properties

Compound Name5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride
PubChem CID90339688
Molecular FormulaC25H36Cl2N6O
Molecular Weight507.51 g/mol
Exact Mass506.23
IUPAC Name5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride
SMILESCOc1cc(Nc2nc(N3CCCC(C)(C)C3)n(C(C)C)n2)ccc1-c1ccnc(C)c1.Cl.Cl
InChIInChI=1S/C25H34N6O.2ClH/c1-17(2)31-24(30-13-7-11-25(4,5)16-30)28-23(29-31)27-20-8-9-21(22(15-20)32-6)19-10-12-26-18(3)14-19;;/h8-10,12,14-15,17H,7,11,13,16H2,1-6H3,(H,27,29);2*1H
InChIKeyOBNOKYMFLJLBBA-UHFFFAOYSA-N
XLogP6.45
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride 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 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride?
The IUPAC name of 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride (CID 90339688) is 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride.
What is the SMILES notation for 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride?
The canonical SMILES for 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride is COc1cc(Nc2nc(N3CCCC(C)(C)C3)n(C(C)C)n2)ccc1-c1ccnc(C)c1.Cl.Cl.
What is the InChIKey of 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride?
The InChIKey is OBNOKYMFLJLBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.2ClH/c1-17(2)31-24(30-13-7-11-25(4,5)16-30)28-23(29-31)27-20-8-9-21(22(15-20)32-6)19-10-12-26-18(3)14-19;;/h8-10,12,14-15,17H,7,11,13,16H2,1-6H3,(H,27,29);2*1H.
What are the key properties of 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride?
5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride has a molecular weight of 507.51 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpiperidin-1-yl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-1,2,4-triazol-3-amine;dihydrochloride is sourced from PubChem (CID 90339688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).