ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate

C25H36N2O4 — CID 102091730

IUPACethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCCCCCCCCCOc1ccc2[nH]c(C(=O)OCC)c3c2c1CN(C(C)=O)CC3
InChIInChI=1S/C25H36N2O4/c1-4-6-7-8-9-10-11-16-31-22-13-12-21-23-19(24(26-21)25(29)30-5-2)14-15-27(18(3)28)17-20(22)23/h12-13,26H,4-11,14-17H2,1-3H3
InChIKeyCXHLNADTUAMTFP-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.38
Rot. Bonds11

About ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate

ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (PubChem CID 102091730) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
PubChem CID102091730
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Nameethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCCCCCCCCCOc1ccc2[nH]c(C(=O)OCC)c3c2c1CN(C(C)=O)CC3
InChIInChI=1S/C25H36N2O4/c1-4-6-7-8-9-10-11-16-31-22-13-12-21-23-19(24(26-21)25(29)30-5-2)14-15-27(18(3)28)17-20(22)23/h12-13,26H,4-11,14-17H2,1-3H3
InChIKeyCXHLNADTUAMTFP-UHFFFAOYSA-N
XLogP5.38
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The IUPAC name of ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (CID 102091730) is ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.
What is the SMILES notation for ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The canonical SMILES for ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is CCCCCCCCCOc1ccc2[nH]c(C(=O)OCC)c3c2c1CN(C(C)=O)CC3.
What is the InChIKey of ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The InChIKey is CXHLNADTUAMTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-4-6-7-8-9-10-11-16-31-22-13-12-21-23-19(24(26-21)25(29)30-5-2)14-15-27(18(3)28)17-20(22)23/h12-13,26H,4-11,14-17H2,1-3H3.
What are the key properties of ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-acetyl-7-nonoxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is sourced from PubChem (CID 102091730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).