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

C27H35N9O3 — CID 58883305

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

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 (PubChem CID 58883305) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 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.

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
• PubChem CID: 58883305
• Molecular Formula: C27H35N9O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• 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
• SMILES: CCOC(=O)N1CCN(c2ccc(Nc3ncn(-c4ccnc(N5CCCN(C(C)=O)CC5)c4)n3)cc2)CC1
• InChI: InChI=1S/C27H35N9O3/c1-3-39-27(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/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,30,31)
• InChIKey: CBBKWYGJLLMXNY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	2.74
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 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?

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 (CID 58883305) 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.

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?

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 is 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?

The InChIKey is CBBKWYGJLLMXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-3-39-27(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/h5-10,19-20H,3-4,11-18H2,1-2H3,(H,30,31).

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?

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 has a molecular weight of 533.64 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 58883305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).