16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one

C26H20N2O — CID 70837075

IUPAC16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one
SMILESCCc1cc2cccc3c2c(nc2c4cccc5cccc(c(=O)n32)c54)c1CC
InChIInChI=1S/C26H20N2O/c1-3-15-14-17-10-7-13-21-23(17)24(18(15)4-2)27-25-19-11-5-8-16-9-6-12-20(22(16)19)26(29)28(21)25/h5-14H,3-4H2,1-2H3
InChIKeyPHJWLQGSQYZCLA-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.87
Rot. Bonds2

About 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one

16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one (PubChem CID 70837075) has the molecular formula C26H20N2O and a molecular weight of 376.46 g/mol. Its IUPAC name is 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one.

Molecular Properties

Compound Name16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one
PubChem CID70837075
Molecular FormulaC26H20N2O
Molecular Weight376.46 g/mol
Exact Mass376.16
IUPAC Name16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one
SMILESCCc1cc2cccc3c2c(nc2c4cccc5cccc(c(=O)n32)c54)c1CC
InChIInChI=1S/C26H20N2O/c1-3-15-14-17-10-7-13-21-23(17)24(18(15)4-2)27-25-19-11-5-8-16-9-6-12-20(22(16)19)26(29)28(21)25/h5-14H,3-4H2,1-2H3
InChIKeyPHJWLQGSQYZCLA-UHFFFAOYSA-N
XLogP5.87
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one?
The IUPAC name of 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one (CID 70837075) is 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one.
What is the SMILES notation for 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one?
The canonical SMILES for 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one is CCc1cc2cccc3c2c(nc2c4cccc5cccc(c(=O)n32)c54)c1CC.
What is the InChIKey of 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one?
The InChIKey is PHJWLQGSQYZCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O/c1-3-15-14-17-10-7-13-21-23(17)24(18(15)4-2)27-25-19-11-5-8-16-9-6-12-20(22(16)19)26(29)28(21)25/h5-14H,3-4H2,1-2H3.
What are the key properties of 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one?
16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one has a molecular weight of 376.46 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one is sourced from PubChem (CID 70837075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).