5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

C20H23N5O — CID 135961329

IUPAC5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)-c1n[nH]c(C)c1CCC4
InChIInChI=1S/C20H23N5O/c1-4-24-16-9-14-13-8-6-7-12-11(3)22-23-19(12)18(13)21-15(14)10-17(16)25(5-2)20(24)26/h9-10,21H,4-8H2,1-3H3,(H,22,23)
InChIKeyIPFMYKBBSKCGOF-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.51
Rot. Bonds2

About 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (PubChem CID 135961329) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.

Molecular Properties

Compound Name5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
PubChem CID135961329
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)-c1n[nH]c(C)c1CCC4
InChIInChI=1S/C20H23N5O/c1-4-24-16-9-14-13-8-6-7-12-11(3)22-23-19(12)18(13)21-15(14)10-17(16)25(5-2)20(24)26/h9-10,21H,4-8H2,1-3H3,(H,22,23)
InChIKeyIPFMYKBBSKCGOF-UHFFFAOYSA-N
XLogP3.51
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The IUPAC name of 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (CID 135961329) is 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.
What is the SMILES notation for 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The canonical SMILES for 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)-c1n[nH]c(C)c1CCC4.
What is the InChIKey of 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The InChIKey is IPFMYKBBSKCGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-4-24-16-9-14-13-8-6-7-12-11(3)22-23-19(12)18(13)21-15(14)10-17(16)25(5-2)20(24)26/h9-10,21H,4-8H2,1-3H3,(H,22,23).
What are the key properties of 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one has a molecular weight of 349.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is sourced from PubChem (CID 135961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).