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

C26H34N8O3 — CID 58883343

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

2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58883343) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• PubChem CID: 58883343
• Molecular Formula: C26H34N8O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: 2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)C)cc4)n3)ccn2)C[C@@H]1C
• InChI: InChI=1S/C26H34N8O3/c1-17(2)15-37-26(36)30-22-8-6-21(7-9-22)29-25-28-16-33(31-25)23-10-11-27-24(12-23)32-13-18(3)34(20(5)35)19(4)14-32/h6-12,16-19H,13-15H2,1-5H3,(H,29,31)(H,30,36)/t18-,19+
• InChIKey: HVIHITPHRCGWLK-KDURUIRLSA-N
• XLogP: 4.06
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58883343) is 2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

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

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

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

The InChIKey is HVIHITPHRCGWLK-KDURUIRLSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-17(2)15-37-26(36)30-22-8-6-21(7-9-22)29-25-28-16-33(31-25)23-10-11-27-24(12-23)32-13-18(3)34(20(5)35)19(4)14-32/h6-12,16-19H,13-15H2,1-5H3,(H,29,31)(H,30,36)/t18-,19+.

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

2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 58883343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).