ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate

C21H16N2O2 — CID 15656926

IUPACethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate
SMILESCCOC(=O)c1ncc2c3ccccc3n3c2c1-c1ccccc1C3
InChIInChI=1S/C21H16N2O2/c1-2-25-21(24)19-18-14-8-4-3-7-13(14)12-23-17-10-6-5-9-15(17)16(11-22-19)20(18)23/h3-11H,2,12H2,1H3
InChIKeyLBWUHIRIRVESAD-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.39
Rot. Bonds2

About ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate

ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate (PubChem CID 15656926) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate
PubChem CID15656926
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Nameethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate
SMILESCCOC(=O)c1ncc2c3ccccc3n3c2c1-c1ccccc1C3
InChIInChI=1S/C21H16N2O2/c1-2-25-21(24)19-18-14-8-4-3-7-13(14)12-23-17-10-6-5-9-15(17)16(11-22-19)20(18)23/h3-11H,2,12H2,1H3
InChIKeyLBWUHIRIRVESAD-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate?
The IUPAC name of ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate (CID 15656926) is ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate.
What is the SMILES notation for ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate?
The canonical SMILES for ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate is CCOC(=O)c1ncc2c3ccccc3n3c2c1-c1ccccc1C3.
What is the InChIKey of ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate?
The InChIKey is LBWUHIRIRVESAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-2-25-21(24)19-18-14-8-4-3-7-13(14)12-23-17-10-6-5-9-15(17)16(11-22-19)20(18)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate?
ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-11-carboxylate is sourced from PubChem (CID 15656926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).