ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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

C84H111N27O9 — CID 158682481

About ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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

ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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 158682481) has the molecular formula C84H111N27O9 and a molecular weight of 1642.99 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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.

Molecular Properties

• Compound Name: ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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: 158682481
• Molecular Formula: C84H111N27O9
• Molecular Weight: 1642.99 g/mol
• Exact Mass: 1641.91
• IUPAC Name: ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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
• SMILES: CCCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5CCCN(C(C)=O)CC5)c4)n3)cc2)CC1.CCCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)c4)n3)cc2)CC1.CCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5CCCN(C(C)=O)CC5)c4)n3)cc2)CC1
• InChI: InChI=1S/C29H39N9O3.C28H37N9O3.C27H35N9O3/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;1-3-19-40-28(39)36-17-14-34(15-18-36)24-7-5-23(6-8-24)31-27-30-21-37(32-27)25-9-10-29-26(20-25)35-12-4-11-33(13-16-35)22(2)38;1-3-39-27(38)35-17-14-33(15-18-35)23-7-5-22(6-8-23)30-26-29-20-36(31-26)24-9-10-28-25(19-24)34-12-4-11-32(13-16-34)21(2)37/h6-11,17,20-22H,5,12-16,18-19H2,1-4H3,(H,32,33);5-10,20-21H,3-4,11-19H2,1-2H3,(H,31,32);5-10,19-20H,3-4,11-18H2,1-2H3,(H,30,31)/t21-,22+
• InChIKey: IFHRHLLVTBOAMU-WANFXGKWSA-N
• XLogP: 9.40
• TPSA: 335.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.99
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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?

The IUPAC name of ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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 (CID 158682481) is ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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.

What is the SMILES notation for ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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?

The canonical SMILES for ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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 is CCCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5CCCN(C(C)=O)CC5)c4)n3)cc2)CC1.CCCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)c4)n3)cc2)CC1.CCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5CCCN(C(C)=O)CC5)c4)n3)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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?

The InChIKey is IFHRHLLVTBOAMU-WANFXGKWSA-N. The full InChI is InChI=1S/C29H39N9O3.C28H37N9O3.C27H35N9O3/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;1-3-19-40-28(39)36-17-14-34(15-18-36)24-7-5-23(6-8-24)31-27-30-21-37(32-27)25-9-10-29-26(20-25)35-12-4-11-33(13-16-35)22(2)38;1-3-39-27(38)35-17-14-33(15-18-35)23-7-5-22(6-8-23)30-26-29-20-36(31-26)24-9-10-28-25(19-24)34-12-4-11-32(13-16-34)21(2)37/h6-11,17,20-22H,5,12-16,18-19H2,1-4H3,(H,32,33);5-10,20-21H,3-4,11-19H2,1-2H3,(H,31,32);5-10,19-20H,3-4,11-18H2,1-2H3,(H,30,31)/t21-,22+;;.

What are the key properties of ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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?

ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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 1642.99 g/mol, XLogP of 9.40, 20 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;propyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-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 is sourced from PubChem (CID 158682481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).