ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate

C29H34N8O4 — CID 11215089

IUPACethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
SMILESCCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCC)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C29H34N8O4/c1-3-5-6-7-8-9-16-36-19-22-25(34-36)32-28(37-27(22)31-26(35-37)23-11-10-17-41-23)33-29(39)30-21-14-12-20(13-15-21)18-24(38)40-4-2/h10-15,17,19H,3-9,16,18H2,1-2H3,(H2,30,32,33,34,39)
InChIKeyZWZGJPPUAQDYAY-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.84
Rot. Bonds13

About ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate

ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate (PubChem CID 11215089) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
PubChem CID11215089
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Nameethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
SMILESCCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCC)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C29H34N8O4/c1-3-5-6-7-8-9-16-36-19-22-25(34-36)32-28(37-27(22)31-26(35-37)23-11-10-17-41-23)33-29(39)30-21-14-12-20(13-15-21)18-24(38)40-4-2/h10-15,17,19H,3-9,16,18H2,1-2H3,(H2,30,32,33,34,39)
InChIKeyZWZGJPPUAQDYAY-UHFFFAOYSA-N
XLogP5.84
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate (CID 11215089) is ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate is CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCC)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The InChIKey is ZWZGJPPUAQDYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-3-5-6-7-8-9-16-36-19-22-25(34-36)32-28(37-27(22)31-26(35-37)23-11-10-17-41-23)33-29(39)30-21-14-12-20(13-15-21)18-24(38)40-4-2/h10-15,17,19H,3-9,16,18H2,1-2H3,(H2,30,32,33,34,39).
What are the key properties of ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate has a molecular weight of 558.64 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 11215089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).