20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile

C19H13N5 — CID 56965311

IUPAC20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile
SMILESCCn1c2ccccc2c2c(C#N)c3nc4ccccn4c3nc21
InChIInChI=1S/C19H13N5/c1-2-23-14-8-4-3-7-12(14)16-13(11-20)17-19(22-18(16)23)24-10-6-5-9-15(24)21-17/h3-10H,2H2,1H3
InChIKeyKBQSAVNPQXBSAF-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.88
Rot. Bonds1

About 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile

20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile (PubChem CID 56965311) has the molecular formula C19H13N5 and a molecular weight of 311.35 g/mol. Its IUPAC name is 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile.

Molecular Properties

Compound Name20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile
PubChem CID56965311
Molecular FormulaC19H13N5
Molecular Weight311.35 g/mol
Exact Mass311.12
IUPAC Name20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile
SMILESCCn1c2ccccc2c2c(C#N)c3nc4ccccn4c3nc21
InChIInChI=1S/C19H13N5/c1-2-23-14-8-4-3-7-12(14)16-13(11-20)17-19(22-18(16)23)24-10-6-5-9-15(24)21-17/h3-10H,2H2,1H3
InChIKeyKBQSAVNPQXBSAF-UHFFFAOYSA-N
XLogP3.88
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile?
The IUPAC name of 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile (CID 56965311) is 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile.
What is the SMILES notation for 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile?
The canonical SMILES for 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile is CCn1c2ccccc2c2c(C#N)c3nc4ccccn4c3nc21.
What is the InChIKey of 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile?
The InChIKey is KBQSAVNPQXBSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5/c1-2-23-14-8-4-3-7-12(14)16-13(11-20)17-19(22-18(16)23)24-10-6-5-9-15(24)21-17/h3-10H,2H2,1H3.
What are the key properties of 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile?
20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile has a molecular weight of 311.35 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-2,4,10,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14,16,18-nonaene-12-carbonitrile is sourced from PubChem (CID 56965311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).