12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene

C22H24N2 — CID 123395236

IUPAC12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene
SMILESCCC1(CC)CCc2cccc3c2C2N(C=CN21)c1ccccc1-3
InChIInChI=1S/C22H24N2/c1-3-22(4-2)13-12-16-8-7-10-18-17-9-5-6-11-19(17)23-14-15-24(22)21(23)20(16)18/h5-11,14-15,21H,3-4,12-13H2,1-2H3
InChIKeyVADUKGVPQXGJRM-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.46
Rot. Bonds2

About 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene

12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene (PubChem CID 123395236) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene.

Molecular Properties

Compound Name12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene
PubChem CID123395236
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene
SMILESCCC1(CC)CCc2cccc3c2C2N(C=CN21)c1ccccc1-3
InChIInChI=1S/C22H24N2/c1-3-22(4-2)13-12-16-8-7-10-18-17-9-5-6-11-19(17)23-14-15-24(22)21(23)20(16)18/h5-11,14-15,21H,3-4,12-13H2,1-2H3
InChIKeyVADUKGVPQXGJRM-UHFFFAOYSA-N
XLogP5.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene?
The IUPAC name of 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene (CID 123395236) is 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene.
What is the SMILES notation for 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene?
The canonical SMILES for 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene is CCC1(CC)CCc2cccc3c2C2N(C=CN21)c1ccccc1-3.
What is the InChIKey of 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene?
The InChIKey is VADUKGVPQXGJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-3-22(4-2)13-12-16-8-7-10-18-17-9-5-6-11-19(17)23-14-15-24(22)21(23)20(16)18/h5-11,14-15,21H,3-4,12-13H2,1-2H3.
What are the key properties of 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene?
12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene has a molecular weight of 316.45 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene is sourced from PubChem (CID 123395236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).