propyl 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 58883275

About propyl 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

propyl 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 58883275) has the molecular formula C29H39N9O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is propyl 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: propyl 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: 58883275
• Molecular Formula: C29H39N9O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.32
• IUPAC Name: propyl 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: CCCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)c4)n3)cc2)CC1
• InChI: InChI=1S/C29H39N9O3/c1-5-16-41-29(40)35-14-12-34(13-15-35)25-8-6-24(7-9-25)32-28-31-20-37(33-28)26-10-11-30-27(17-26)36-18-21(2)38(23(4)39)22(3)19-36/h6-11,17,20-22H,5,12-16,18-19H2,1-4H3,(H,32,33)/t21-,22+
• InChIKey: OJWRMRWRKSAAOC-SZPZYZBQSA-N
• XLogP: 3.52
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• 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 propyl 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 propyl 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 58883275) is propyl 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 propyl 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 propyl 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 CCCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)c4)n3)cc2)CC1.

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

What are the key properties of propyl 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?

propyl 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, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 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 58883275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).