5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline

C19H22N4 — CID 145283578

IUPAC5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
SMILESC=C1C2N(C)c3cncnc3N2c2ccccc2C1(CC)CC
InChIInChI=1S/C19H22N4/c1-5-19(6-2)13(3)18-22(4)16-11-20-12-21-17(16)23(18)15-10-8-7-9-14(15)19/h7-12,18H,3,5-6H2,1-2,4H3
InChIKeyJDKUPJDTLXUIPO-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.02
Rot. Bonds2

About 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline

5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline (PubChem CID 145283578) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline.

Molecular Properties

Compound Name5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
PubChem CID145283578
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
SMILESC=C1C2N(C)c3cncnc3N2c2ccccc2C1(CC)CC
InChIInChI=1S/C19H22N4/c1-5-19(6-2)13(3)18-22(4)16-11-20-12-21-17(16)23(18)15-10-8-7-9-14(15)19/h7-12,18H,3,5-6H2,1-2,4H3
InChIKeyJDKUPJDTLXUIPO-UHFFFAOYSA-N
XLogP4.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene
CID 123393908
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
1,3,17,28-tetramethyl-3,6,8,10,25,28-hexazaoctacyclo[15.13.0.02,10.04,9.011,16.018,30.019,24.025,29]triaconta-4,6,8,11,13,15,18(30),19,21,23,26-undecaene
CID 146532100
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
8,9,10,10,12-pentamethyl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
CID 146532702
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
3-methyl-17-methylidene-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 138507493
9-(1-benzofuran-5-yl)-12,12-diethyl-11-methylidene-16-oxa-2,7,9-triazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),3(8),4,6,14,17,19-heptaene
CID 123230050
8,9-diethyl-8,9,11-trimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123524781
4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-5-amine
CID 79910439
7,8-dimethyl-9-(3-methylpyrazin-2-yl)-8H-purine
CID 158767176

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline?
The IUPAC name of 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline (CID 145283578) is 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline.
What is the SMILES notation for 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline?
The canonical SMILES for 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline is C=C1C2N(C)c3cncnc3N2c2ccccc2C1(CC)CC.
What is the InChIKey of 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline?
The InChIKey is JDKUPJDTLXUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-5-19(6-2)13(3)18-22(4)16-11-20-12-21-17(16)23(18)15-10-8-7-9-14(15)19/h7-12,18H,3,5-6H2,1-2,4H3.
What are the key properties of 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline?
5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline has a molecular weight of 306.41 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline is sourced from PubChem (CID 145283578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).