6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol

C39H42N2O8 — CID 163035998

IUPAC6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol
SMILESCOc1cc2c(cc1OC)C1Cc3c(Oc4cc5c(cc4OC)-c4c(O)c(OC)cc6c4C(C5)N(C)CC6)cc(OC)c(O)c3C(C2)N1C
InChIInChI=1S/C39H42N2O8/c1-40-9-8-19-12-33(47-6)39(43)37-23-17-31(46-5)32(14-21(23)10-26(40)35(19)37)49-28-18-34(48-7)38(42)36-24(28)15-25-22-16-30(45-4)29(44-3)13-20(22)11-27(36)41(25)2/h12-14,16-18,25-27,42-43H,8-11,15H2,1-7H3
InChIKeyQJXDODHMHBMKMK-UHFFFAOYSA-N
MW666.77 g/mol
LogP6.51
Rot. Bonds7

About 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol

6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol (PubChem CID 163035998) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol.

Molecular Properties

Compound Name6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol
PubChem CID163035998
Molecular FormulaC39H42N2O8
Molecular Weight666.77 g/mol
Exact Mass666.29
IUPAC Name6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol
SMILESCOc1cc2c(cc1OC)C1Cc3c(Oc4cc5c(cc4OC)-c4c(O)c(OC)cc6c4C(C5)N(C)CC6)cc(OC)c(O)c3C(C2)N1C
InChIInChI=1S/C39H42N2O8/c1-40-9-8-19-12-33(47-6)39(43)37-23-17-31(46-5)32(14-21(23)10-26(40)35(19)37)49-28-18-34(48-7)38(42)36-24(28)15-25-22-16-30(45-4)29(44-3)13-20(22)11-27(36)41(25)2/h12-14,16-18,25-27,42-43H,8-11,15H2,1-7H3
InChIKeyQJXDODHMHBMKMK-UHFFFAOYSA-N
XLogP6.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol with MolForge

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Related Compounds

4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
CID 85193497
(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 42649044
9-(3,4-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 21447070
(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-hydroxy-4-methoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 102274107
9-bromo-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 20556264
(6aR)-9-[4-[[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
CID 102145309
2-methoxy-6,11-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 162992620
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 162642216
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
(6aS)-9-butan-2-yloxy-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 122178704
9-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 5319398

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol?
The IUPAC name of 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol (CID 163035998) is 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol.
What is the SMILES notation for 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol?
The canonical SMILES for 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol is COc1cc2c(cc1OC)C1Cc3c(Oc4cc5c(cc4OC)-c4c(O)c(OC)cc6c4C(C5)N(C)CC6)cc(OC)c(O)c3C(C2)N1C.
What is the InChIKey of 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol?
The InChIKey is QJXDODHMHBMKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O8/c1-40-9-8-19-12-33(47-6)39(43)37-23-17-31(46-5)32(14-21(23)10-26(40)35(19)37)49-28-18-34(48-7)38(42)36-24(28)15-25-22-16-30(45-4)29(44-3)13-20(22)11-27(36)41(25)2/h12-14,16-18,25-27,42-43H,8-11,15H2,1-7H3.
What are the key properties of 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol?
6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol has a molecular weight of 666.77 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol is sourced from PubChem (CID 163035998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).