oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate

C25H22N4O6 — CID 22695910

IUPACoxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
SMILESCOc1cc2c(=O)[nH]c3c(C(=O)OCC4CCCO4)c4nc5ccccc5nc4n3c2cc1OC
InChIInChI=1S/C25H22N4O6/c1-32-18-10-14-17(11-19(18)33-2)29-22(28-24(14)30)20(25(31)35-12-13-6-5-9-34-13)21-23(29)27-16-8-4-3-7-15(16)26-21/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,28,30)
InChIKeyDZAUXICCXRMHBM-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.23
Rot. Bonds5

About oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate

oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate (PubChem CID 22695910) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
PubChem CID22695910
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Nameoxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
SMILESCOc1cc2c(=O)[nH]c3c(C(=O)OCC4CCCO4)c4nc5ccccc5nc4n3c2cc1OC
InChIInChI=1S/C25H22N4O6/c1-32-18-10-14-17(11-19(18)33-2)29-22(28-24(14)30)20(25(31)35-12-13-6-5-9-34-13)21-23(29)27-16-8-4-3-7-15(16)26-21/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,28,30)
InChIKeyDZAUXICCXRMHBM-UHFFFAOYSA-N
XLogP3.23
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate (CID 22695910) is oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate is COc1cc2c(=O)[nH]c3c(C(=O)OCC4CCCO4)c4nc5ccccc5nc4n3c2cc1OC.
What is the InChIKey of oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate?
The InChIKey is DZAUXICCXRMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-32-18-10-14-17(11-19(18)33-2)29-22(28-24(14)30)20(25(31)35-12-13-6-5-9-34-13)21-23(29)27-16-8-4-3-7-15(16)26-21/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,28,30).
What are the key properties of oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate?
oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate has a molecular weight of 474.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate is sourced from PubChem (CID 22695910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).