methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate

C25H17N3O4 — CID 57408215

IUPACmethyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate
SMILESC=C(C#N)C1c2cc3c(cc2Cn2c4ccccc4c4cc(C(=O)OC)nc1c42)OCO3
InChIInChI=1S/C25H17N3O4/c1-13(10-26)22-16-9-21-20(31-12-32-21)7-14(16)11-28-19-6-4-3-5-15(19)17-8-18(25(29)30-2)27-23(22)24(17)28/h3-9,22H,1,11-12H2,2H3
InChIKeyKEZXTKSCMNUEFO-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.28
Rot. Bonds2

About methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate

methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate (PubChem CID 57408215) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate
PubChem CID57408215
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Namemethyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate
SMILESC=C(C#N)C1c2cc3c(cc2Cn2c4ccccc4c4cc(C(=O)OC)nc1c42)OCO3
InChIInChI=1S/C25H17N3O4/c1-13(10-26)22-16-9-21-20(31-12-32-21)7-14(16)11-28-19-6-4-3-5-15(19)17-8-18(25(29)30-2)27-23(22)24(17)28/h3-9,22H,1,11-12H2,2H3
InChIKeyKEZXTKSCMNUEFO-UHFFFAOYSA-N
XLogP4.28
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate?
The IUPAC name of methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate (CID 57408215) is methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate.
What is the SMILES notation for methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate?
The canonical SMILES for methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate is C=C(C#N)C1c2cc3c(cc2Cn2c4ccccc4c4cc(C(=O)OC)nc1c42)OCO3.
What is the InChIKey of methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate?
The InChIKey is KEZXTKSCMNUEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c1-13(10-26)22-16-9-21-20(31-12-32-21)7-14(16)11-28-19-6-4-3-5-15(19)17-8-18(25(29)30-2)27-23(22)24(17)28/h3-9,22H,1,11-12H2,2H3.
What are the key properties of methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate?
methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate is sourced from PubChem (CID 57408215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).