5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline

C49H55N5O — CID 123657673

IUPAC5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline
SMILESCCC1(CCCC2C(C)CCC=CN2c2c(C)ccc3c2oc2ccccc23)c2ccccc2N2c3nc(-c4ccccc4C)ncc3N(C)C2C1(C)CC
InChIInChI=1S/C49H55N5O/c1-8-48(6)47-52(7)41-31-50-45(35-21-11-10-19-32(35)3)51-46(41)54(47)40-24-14-13-23-38(40)49(48,9-2)29-18-25-39-33(4)20-16-17-30-53(39)43-34(5)27-28-37-36-22-12-15-26-42(36)55-44(37)43/h10-15,17,19,21-24,26-28,30-31,33,39,47H,8-9,16,18,20,25,29H2,1-7H3
InChIKeyZMOSTLJDFRKYOP-UHFFFAOYSA-N
MW730.01 g/mol
LogP12.64
Rot. Bonds8

About 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline

5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline (PubChem CID 123657673) has the molecular formula C49H55N5O and a molecular weight of 730.01 g/mol. Its IUPAC name is 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline.

Molecular Properties

Compound Name5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline
PubChem CID123657673
Molecular FormulaC49H55N5O
Molecular Weight730.01 g/mol
Exact Mass729.44
IUPAC Name5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline
SMILESCCC1(CCCC2C(C)CCC=CN2c2c(C)ccc3c2oc2ccccc23)c2ccccc2N2c3nc(-c4ccccc4C)ncc3N(C)C2C1(C)CC
InChIInChI=1S/C49H55N5O/c1-8-48(6)47-52(7)41-31-50-45(35-21-11-10-19-32(35)3)51-46(41)54(47)40-24-14-13-23-38(40)49(48,9-2)29-18-25-39-33(4)20-16-17-30-53(39)43-34(5)27-28-37-36-22-12-15-26-42(36)55-44(37)43/h10-15,17,19,21-24,26-28,30-31,33,39,47H,8-9,16,18,20,25,29H2,1-7H3
InChIKeyZMOSTLJDFRKYOP-UHFFFAOYSA-N
XLogP12.64
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline with MolForge

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Related Compounds

9-[3,5-di(propan-2-yl)-4-pyridinyl]-5,6-diethyl-6,7-dimethyl-5-propyl-6aH-purino[7,8-a]quinoline
CID 123766754
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
bis((2R)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);(2S)-3-(2,6-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;(2R)-3-(3,5-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;(2R)-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazine
CID 158387284
1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-benzimidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine;2-methyl-3-(2-methylphenyl)-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine
CID 162296740
(2S)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;(8S)-7,8-dimethyl-9-(2-methylphenyl)-8H-purine;(8R)-8,9-dimethyl-7-(2-methylphenyl)-8H-purine;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;(2S)-1,2,5-trimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 160914531
1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazine;bis(2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine);2-methyl-3-(2-methylphenyl)-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazole
CID 162296739
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
bis(3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine
CID 162296577
(2R)-1-(3,5-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine
CID 134371464
bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);bis(3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine
CID 162296576
1,8,10-trimethyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 162296040
(2S)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-benzimidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-benzimidazole
CID 159026116

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline?
The IUPAC name of 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline (CID 123657673) is 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline.
What is the SMILES notation for 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline?
The canonical SMILES for 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline is CCC1(CCCC2C(C)CCC=CN2c2c(C)ccc3c2oc2ccccc23)c2ccccc2N2c3nc(-c4ccccc4C)ncc3N(C)C2C1(C)CC.
What is the InChIKey of 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline?
The InChIKey is ZMOSTLJDFRKYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N5O/c1-8-48(6)47-52(7)41-31-50-45(35-21-11-10-19-32(35)3)51-46(41)54(47)40-24-14-13-23-38(40)49(48,9-2)29-18-25-39-33(4)20-16-17-30-53(39)43-34(5)27-28-37-36-22-12-15-26-42(36)55-44(37)43/h10-15,17,19,21-24,26-28,30-31,33,39,47H,8-9,16,18,20,25,29H2,1-7H3.
What are the key properties of 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline?
5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline has a molecular weight of 730.01 g/mol, XLogP of 12.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-6,7-dimethyl-5-[3-[3-methyl-1-(3-methyldibenzofuran-4-yl)-2,3,4,5-tetrahydroazepin-2-yl]propyl]-10-(2-methylphenyl)-6aH-purino[9,8-a]quinoline is sourced from PubChem (CID 123657673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).