1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C22H30N4 — CID 91077529

IUPAC1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESCCC12CC3N(C)C=CN3c3cccc(c31)N1C=CN(C)C1C2(C)CC
InChIInChI=1S/C22H30N4/c1-6-21(3)20-24(5)12-14-26(20)17-10-8-9-16-19(17)22(21,7-2)15-18-23(4)11-13-25(16)18/h8-14,18,20H,6-7,15H2,1-5H3
InChIKeyNRWUIYFHRHMPHR-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.27
Rot. Bonds2

About 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 91077529) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

Compound Name1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
PubChem CID91077529
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC Name1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESCCC12CC3N(C)C=CN3c3cccc(c31)N1C=CN(C)C1C2(C)CC
InChIInChI=1S/C22H30N4/c1-6-21(3)20-24(5)12-14-26(20)17-10-8-9-16-19(17)22(21,7-2)15-18-23(4)11-13-25(16)18/h8-14,18,20H,6-7,15H2,1-5H3
InChIKeyNRWUIYFHRHMPHR-UHFFFAOYSA-N
XLogP4.27
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The IUPAC name of 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 91077529) is 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.
What is the SMILES notation for 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The canonical SMILES for 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is CCC12CC3N(C)C=CN3c3cccc(c31)N1C=CN(C)C1C2(C)CC.
What is the InChIKey of 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The InChIKey is NRWUIYFHRHMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-6-21(3)20-24(5)12-14-26(20)17-10-8-9-16-19(17)22(21,7-2)15-18-23(4)11-13-25(16)18/h8-14,18,20H,6-7,15H2,1-5H3.
What are the key properties of 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 350.51 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 91077529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).