[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone

C49H50ClN13O3 — CID 144903086

About [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone

[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone (PubChem CID 144903086) has the molecular formula C49H50ClN13O3 and a molecular weight of 904.48 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone
• PubChem CID: 144903086
• Molecular Formula: C49H50ClN13O3
• Molecular Weight: 904.48 g/mol
• Exact Mass: 903.38
• IUPAC Name: [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCC(c3cnn(-c4ccccc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5cc(Cl)ccc5o4)n3)[C@@H](C)C2CNc2ncc3cc(C)ccc3n2)c1
• InChI: InChI=1S/C49H50ClN13O3/c1-29-11-14-38-33(22-29)25-51-48(57-38)52-28-44-32(4)35(17-21-61(44)47(65)37-23-30(2)12-15-42(37)62-54-18-19-55-62)40-26-56-63(59-40)41-10-6-5-9-36(41)46(64)60-20-7-8-31(3)43(60)27-53-49-58-39-24-34(50)13-16-45(39)66-49/h5-6,9-16,18-19,22-26,31-32,35,43-44H,7-8,17,20-21,27-28H2,1-4H3,(H,53,58)(H,51,52,57)/t31-,32-,35?,43-,44?/m1/s1
• InChIKey: LIYUDQUFYJRKBU-GRFUZSQGSA-N
• XLogP: 8.30
• TPSA: 177.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.48
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?

The IUPAC name of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone (CID 144903086) is [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC(c3cnn(-c4ccccc4C(=O)N4CCC[C@@H](C)[C@H]4CNc4nc5cc(Cl)ccc5o4)n3)[C@@H](C)C2CNc2ncc3cc(C)ccc3n2)c1.

What is the InChIKey of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?

The InChIKey is LIYUDQUFYJRKBU-GRFUZSQGSA-N. The full InChI is InChI=1S/C49H50ClN13O3/c1-29-11-14-38-33(22-29)25-51-48(57-38)52-28-44-32(4)35(17-21-61(44)47(65)37-23-30(2)12-15-42(37)62-54-18-19-55-62)40-26-56-63(59-40)41-10-6-5-9-36(41)46(64)60-20-7-8-31(3)43(60)27-53-49-58-39-24-34(50)13-16-45(39)66-49/h5-6,9-16,18-19,22-26,31-32,35,43-44H,7-8,17,20-21,27-28H2,1-4H3,(H,53,58)(H,51,52,57)/t31-,32-,35?,43-,44?/m1/s1.

What are the key properties of [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?

[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone has a molecular weight of 904.48 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[(3R)-3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone is sourced from PubChem (CID 144903086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).