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

C39H42N6O — CID 123823582

IUPAC14-(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
SMILESCCC1c2ccccc2N2c3nccnc3N(C)C2C(C)(CC)C1C1CCC2N(C)C=CN2c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C39H42N6O/c1-6-24-25-12-8-10-14-30(25)45-37-36(40-20-21-41-37)43(5)38(45)39(3,7-2)33(24)27-18-19-32-42(4)22-23-44(32)34-28(27)16-17-29-26-13-9-11-15-31(26)46-35(29)34/h8-17,20-24,27,32-33,38H,6-7,18-19H2,1-5H3
InChIKeyBQRCKGJVFOXWRN-UHFFFAOYSA-N
MW610.81 g/mol
LogP8.96
Rot. Bonds3

About 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

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 (PubChem CID 123823582) has the molecular formula C39H42N6O and a molecular weight of 610.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID123823582
Molecular FormulaC39H42N6O
Molecular Weight610.81 g/mol
Exact Mass610.34
IUPAC Name14-(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
SMILESCCC1c2ccccc2N2c3nccnc3N(C)C2C(C)(CC)C1C1CCC2N(C)C=CN2c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C39H42N6O/c1-6-24-25-12-8-10-14-30(25)45-37-36(40-20-21-41-37)43(5)38(45)39(3,7-2)33(24)27-18-19-32-42(4)22-23-44(32)34-28(27)16-17-29-26-13-9-11-15-31(26)46-35(29)34/h8-17,20-24,27,32-33,38H,6-7,18-19H2,1-5H3
InChIKeyBQRCKGJVFOXWRN-UHFFFAOYSA-N
XLogP8.96
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
8,9-diethyl-13-propan-2-yl-1,13,15,18-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
CID 123896832
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
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
8,9,9-triethyl-11-(1-methyldibenzofuran-2-yl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123628607
3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine;8-(2,3-dimethyl-2H-benzimidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(2,3-dimethyl-2H-imidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(2-methyl-3-propan-2-yl-2H-imidazol-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 162296342
8-(2-ethyl-1-methyl-2H-imidazo[4,5-b]pyrazin-3-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 146176691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1c2ccccc2N2c3nccnc3N(C)C2C(C)(CC)C1C1CCC2N(C)C=CN2c2c1ccc1c2oc2ccccc21.
What is the InChIKey of 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?
The InChIKey is BQRCKGJVFOXWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O/c1-6-24-25-12-8-10-14-30(25)45-37-36(40-20-21-41-37)43(5)38(45)39(3,7-2)33(24)27-18-19-32-42(4)22-23-44(32)34-28(27)16-17-29-26-13-9-11-15-31(26)46-35(29)34/h8-17,20-24,27,32-33,38H,6-7,18-19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 610.81 g/mol, XLogP of 8.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123823582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).