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

C36H38N6O — CID 123581970

IUPAC8-[[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
SMILESCCC1(CC)c2ccc3c(oc4ccccc43)c2N2C=CN(C)C2C1Cc1ccccc1N1c2ncncc2N(C)C1C
InChIInChI=1S/C36H38N6O/c1-6-36(7-2)27-17-16-26-25-13-9-11-15-31(25)43-33(26)32(27)41-19-18-39(4)35(41)28(36)20-24-12-8-10-14-29(24)42-23(3)40(5)30-21-37-22-38-34(30)42/h8-19,21-23,28,35H,6-7,20H2,1-5H3
InChIKeyMCRXBTGCKRBBBX-UHFFFAOYSA-N
MW570.74 g/mol
LogP7.79
Rot. Bonds5

About 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

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 (PubChem CID 123581970) has the molecular formula C36H38N6O and a molecular weight of 570.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID123581970
Molecular FormulaC36H38N6O
Molecular Weight570.74 g/mol
Exact Mass570.31
IUPAC Name8-[[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
SMILESCCC1(CC)c2ccc3c(oc4ccccc43)c2N2C=CN(C)C2C1Cc1ccccc1N1c2ncncc2N(C)C1C
InChIInChI=1S/C36H38N6O/c1-6-36(7-2)27-17-16-26-25-13-9-11-15-31(25)43-33(26)32(27)41-19-18-39(4)35(41)28(36)20-24-12-8-10-14-29(24)42-23(3)40(5)30-21-37-22-38-34(30)42/h8-19,21-23,28,35H,6-7,20H2,1-5H3
InChIKeyMCRXBTGCKRBBBX-UHFFFAOYSA-N
XLogP7.79
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
(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
18-methyl-36-methylidene-22-phenyl-12-oxa-15,18,22,24,27,29-hexazanonacyclo[18.17.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]heptatriaconta-2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tridecaene
CID 139537713
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
14-(8,10-diethyl-10,12-dimethyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-9-yl)-18-methyl-3-oxa-18,21-diazapentacyclo[11.8.0.02,10.04,9.017,21]henicosa-1(13),2(10),4,6,8,11,19-heptaene
CID 123823582
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
5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
CID 145283578
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
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
(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 153430535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)c2ccc3c(oc4ccccc43)c2N2C=CN(C)C2C1Cc1ccccc1N1c2ncncc2N(C)C1C.
What is the InChIKey of 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?
The InChIKey is MCRXBTGCKRBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O/c1-6-36(7-2)27-17-16-26-25-13-9-11-15-31(25)43-33(26)32(27)41-19-18-39(4)35(41)28(36)20-24-12-8-10-14-29(24)42-23(3)40(5)30-21-37-22-38-34(30)42/h8-19,21-23,28,35H,6-7,20H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 570.74 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123581970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).