5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline

C22H30N4 — CID 123242421

IUPAC5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
SMILESCCC1C2N(c3ccccc3C1(CC)CC)c1cncnc1N2C(C)C
InChIInChI=1S/C22H30N4/c1-6-16-21-25(15(4)5)20-19(13-23-14-24-20)26(21)18-12-10-9-11-17(18)22(16,7-2)8-3/h9-16,21H,6-8H2,1-5H3
InChIKeyDILWXUMVFWYWAO-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.27
Rot. Bonds4

About 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline

5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline (PubChem CID 123242421) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline.

Molecular Properties

Compound Name5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
PubChem CID123242421
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC Name5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
SMILESCCC1C2N(c3ccccc3C1(CC)CC)c1cncnc1N2C(C)C
InChIInChI=1S/C22H30N4/c1-6-16-21-25(15(4)5)20-19(13-23-14-24-20)26(21)18-12-10-9-11-17(18)22(16,7-2)8-3/h9-16,21H,6-8H2,1-5H3
InChIKeyDILWXUMVFWYWAO-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethyl-7-propan-2-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 138752470
5-tert-butyl-8,8,9-triethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123961615
5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
CID 145283578
2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
CID 123805903
8,8,9-triethyl-9-methyl-11-propan-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123482933
2,5-diethyl-19-thiophen-2-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene
CID 123739838
2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene
CID 134316781
8-ethenyl-8,9,9-triethyl-11-propan-2-yl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123759980
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328
3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
CID 134386237
8-[[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]methyl]-9,9-diethyl-6-methyl-20-oxa-3,6-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),4,11,14,16,18-heptaene
CID 123581970
8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
CID 123592363

Frequently Asked Questions

What is the IUPAC name of 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline?
The IUPAC name of 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline (CID 123242421) is 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline.
What is the SMILES notation for 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline?
The canonical SMILES for 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline is CCC1C2N(c3ccccc3C1(CC)CC)c1cncnc1N2C(C)C.
What is the InChIKey of 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline?
The InChIKey is DILWXUMVFWYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4/c1-6-16-21-25(15(4)5)20-19(13-23-14-24-20)26(21)18-12-10-9-11-17(18)22(16,7-2)8-3/h9-16,21H,6-8H2,1-5H3.
What are the key properties of 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline?
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline has a molecular weight of 350.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline is sourced from PubChem (CID 123242421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).