ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate

C32H42N6O6 — CID 23768529

About ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate

ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 23768529) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate
• PubChem CID: 23768529
• Molecular Formula: C32H42N6O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.32
• IUPAC Name: ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)CCN3CCOCC3)c2)CC1
• InChI: InChI=1S/C32H42N6O6/c1-2-44-32(42)36-12-10-35(11-13-36)31(41)24-6-7-28(26(19-24)33-29(39)8-9-34-14-16-43-17-15-34)37-20-23-18-25(22-37)27-4-3-5-30(40)38(27)21-23/h3-7,19,23,25H,2,8-18,20-22H2,1H3,(H,33,39)
• InChIKey: TVJSODDYMOIVGH-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate (CID 23768529) is ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)CCN3CCOCC3)c2)CC1.

What is the InChIKey of ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate?

The InChIKey is TVJSODDYMOIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-2-44-32(42)36-12-10-35(11-13-36)31(41)24-6-7-28(26(19-24)33-29(39)8-9-34-14-16-43-17-15-34)37-20-23-18-25(22-37)27-4-3-5-30(40)38(27)21-23/h3-7,19,23,25H,2,8-18,20-22H2,1H3,(H,33,39).

What are the key properties of ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate?

ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 23768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).