benzyl 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

C27H20N4O5 — CID 22695913

IUPACbenzyl 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)OCc4ccccc4)c4nc5ccccc5nc4n3c2cc1OC
InChIInChI=1S/C27H20N4O5/c1-34-20-12-16-19(13-21(20)35-2)31-24(30-26(16)32)22(27(33)36-14-15-8-4-3-5-9-15)23-25(31)29-18-11-7-6-10-17(18)28-23/h3-13H,14H2,1-2H3,(H,30,32)
InChIKeyLIPBALHASHQIGD-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.25
Rot. Bonds5

About benzyl 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

benzyl 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 22695913) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is benzyl 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 Namebenzyl 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 CID22695913
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Namebenzyl 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)OCc4ccccc4)c4nc5ccccc5nc4n3c2cc1OC
InChIInChI=1S/C27H20N4O5/c1-34-20-12-16-19(13-21(20)35-2)31-24(30-26(16)32)22(27(33)36-14-15-8-4-3-5-9-15)23-25(31)29-18-11-7-6-10-17(18)28-23/h3-13H,14H2,1-2H3,(H,30,32)
InChIKeyLIPBALHASHQIGD-UHFFFAOYSA-N
XLogP4.25
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 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 benzyl 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 benzyl 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 22695913) is benzyl 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 benzyl 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 benzyl 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)OCc4ccccc4)c4nc5ccccc5nc4n3c2cc1OC.
What is the InChIKey of benzyl 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 LIPBALHASHQIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5/c1-34-20-12-16-19(13-21(20)35-2)31-24(30-26(16)32)22(27(33)36-14-15-8-4-3-5-9-15)23-25(31)29-18-11-7-6-10-17(18)28-23/h3-13H,14H2,1-2H3,(H,30,32).
What are the key properties of benzyl 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?
benzyl 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 480.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 22695913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).