12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene

C23H26N2 — CID 123661694

IUPAC12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene
SMILESCCC1(C)c2cccc3c2C2N(C=CN2C1(C)CC)c1ccccc1-3
InChIInChI=1S/C23H26N2/c1-5-22(3)18-12-9-11-17-16-10-7-8-13-19(16)24-14-15-25(21(24)20(17)18)23(22,4)6-2/h7-15,21H,5-6H2,1-4H3
InChIKeyBBLMBAQRPOZNSC-UHFFFAOYSA-N
MW330.48 g/mol
LogP5.81
Rot. Bonds2

About 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene

12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene (PubChem CID 123661694) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene.

Molecular Properties

Compound Name12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene
PubChem CID123661694
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene
SMILESCCC1(C)c2cccc3c2C2N(C=CN2C1(C)CC)c1ccccc1-3
InChIInChI=1S/C23H26N2/c1-5-22(3)18-12-9-11-17-16-10-7-8-13-19(16)24-14-15-25(21(24)20(17)18)23(22,4)6-2/h7-15,21H,5-6H2,1-4H3
InChIKeyBBLMBAQRPOZNSC-UHFFFAOYSA-N
XLogP5.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene?
The IUPAC name of 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene (CID 123661694) is 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene.
What is the SMILES notation for 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene?
The canonical SMILES for 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene is CCC1(C)c2cccc3c2C2N(C=CN2C1(C)CC)c1ccccc1-3.
What is the InChIKey of 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene?
The InChIKey is BBLMBAQRPOZNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2/c1-5-22(3)18-12-9-11-17-16-10-7-8-13-19(16)24-14-15-25(21(24)20(17)18)23(22,4)6-2/h7-15,21H,5-6H2,1-4H3.
What are the key properties of 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene?
12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene has a molecular weight of 330.48 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-diethyl-12,13-dimethyl-8,11-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,14,16-heptaene is sourced from PubChem (CID 123661694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).