[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate

C41H55N7O10 — CID 163925712

About [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate

[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 163925712) has the molecular formula C41H55N7O10 and a molecular weight of 805.93 g/mol. Its IUPAC name is [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 163925712
• Molecular Formula: C41H55N7O10
• Molecular Weight: 805.93 g/mol
• Exact Mass: 805.40
• IUPAC Name: [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: CCC(CO)OC(COC(=O)CCCC(=O)NCCN1CCN(C(=O)Oc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)CC1)OC(C)(C)C
• InChI: InChI=1S/C41H55N7O10/c1-5-29(26-49)55-34(58-41(2,3)4)27-54-33(51)13-7-12-32(50)42-15-16-46-17-19-48(20-18-46)40(52)56-30-10-6-9-28(25-30)37-44-35-31-11-8-14-43-39(31)57-36(35)38(45-37)47-21-23-53-24-22-47/h6,8-11,14,25,29,34,49H,5,7,12-13,15-24,26-27H2,1-4H3,(H,42,50)
• InChIKey: REHFBTXORNIQFZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 191.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.93
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate (CID 163925712) is [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate is CCC(CO)OC(COC(=O)CCCC(=O)NCCN1CCN(C(=O)Oc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)CC1)OC(C)(C)C.

What is the InChIKey of [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is REHFBTXORNIQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O10/c1-5-29(26-49)55-34(58-41(2,3)4)27-54-33(51)13-7-12-32(50)42-15-16-46-17-19-48(20-18-46)40(52)56-30-10-6-9-28(25-30)37-44-35-31-11-8-14-43-39(31)57-36(35)38(45-37)47-21-23-53-24-22-47/h6,8-11,14,25,29,34,49H,5,7,12-13,15-24,26-27H2,1-4H3,(H,42,50).

What are the key properties of [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate?

[3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 805.93 g/mol, XLogP of 4.15, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl] 4-[2-[[5-[2-(1-hydroxybutan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxopentanoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 163925712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).