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

C29H39N9O3 — CID 58883310

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

propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58883310) has the molecular formula C29H39N9O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 58883310
• Molecular Formula: C29H39N9O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.32
• IUPAC Name: propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCN(C(=O)OC(C)C)CC5)cc4)n3)ccn2)C[C@@H]1C
• InChI: InChI=1S/C29H39N9O3/c1-20(2)41-29(40)35-14-12-34(13-15-35)25-8-6-24(7-9-25)32-28-31-19-37(33-28)26-10-11-30-27(16-26)36-17-21(3)38(23(5)39)22(4)18-36/h6-11,16,19-22H,12-15,17-18H2,1-5H3,(H,32,33)/t21-,22+
• InChIKey: IVLQSEPEBPKKFJ-SZPZYZBQSA-N
• XLogP: 3.52
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 58883310) is propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCN(C(=O)OC(C)C)CC5)cc4)n3)ccn2)C[C@@H]1C.

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

The InChIKey is IVLQSEPEBPKKFJ-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H39N9O3/c1-20(2)41-29(40)35-14-12-34(13-15-35)25-8-6-24(7-9-25)32-28-31-19-37(33-28)26-10-11-30-27(16-26)36-17-21(3)38(23(5)39)22(4)18-36/h6-11,16,19-22H,12-15,17-18H2,1-5H3,(H,32,33)/t21-,22+.

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

propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58883310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).