propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate

C26H34N8O3 — CID 58883306

About propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate

propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate (PubChem CID 58883306) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate
• PubChem CID: 58883306
• Molecular Formula: C26H34N8O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N(C)C(=O)OC(C)C)cc4)n3)ccn2)C[C@@H]1C
• InChI: InChI=1S/C26H34N8O3/c1-17(2)37-26(36)31(6)22-9-7-21(8-10-22)29-25-28-16-33(30-25)23-11-12-27-24(13-23)32-14-18(3)34(20(5)35)19(4)15-32/h7-13,16-19H,14-15H2,1-6H3,(H,29,30)/t18-,19+
• InChIKey: CGUDXMRJDTXEFC-KDURUIRLSA-N
• XLogP: 3.83
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate?

The IUPAC name of propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate (CID 58883306) is propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate.

What is the SMILES notation for propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate?

The canonical SMILES for propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N(C)C(=O)OC(C)C)cc4)n3)ccn2)C[C@@H]1C.

What is the InChIKey of propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate?

The InChIKey is CGUDXMRJDTXEFC-KDURUIRLSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-17(2)37-26(36)31(6)22-9-7-21(8-10-22)29-25-28-16-33(30-25)23-11-12-27-24(13-23)32-14-18(3)34(20(5)35)19(4)15-32/h7-13,16-19H,14-15H2,1-6H3,(H,29,30)/t18-,19+.

What are the key properties of propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate?

propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate has a molecular weight of 506.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 58883306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).