(Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine

C25H24N6O3 — CID 41008861

IUPAC(Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine
SMILESCOc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1OC
InChIInChI=1S/C25H24N6O3/c1-16-17(2)31(19-8-6-5-7-9-19)24-23(16)25-28-22(29-30(25)15-26-24)14-34-27-13-18-10-11-20(32-3)21(12-18)33-4/h5-13,15H,14H2,1-4H3/b27-13-
InChIKeyDDDQGMVYOFWEQO-WKIKZPBSSA-N
MW456.51 g/mol
LogP4.25
Rot. Bonds7

About (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine

(Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine (PubChem CID 41008861) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine.

Molecular Properties

Compound Name(Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine
PubChem CID41008861
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name(Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine
SMILESCOc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1OC
InChIInChI=1S/C25H24N6O3/c1-16-17(2)31(19-8-6-5-7-9-19)24-23(16)25-28-22(29-30(25)15-26-24)14-34-27-13-18-10-11-20(32-3)21(12-18)33-4/h5-13,15H,14H2,1-4H3/b27-13-
InChIKeyDDDQGMVYOFWEQO-WKIKZPBSSA-N
XLogP4.25
TPSA88.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[[10-(3-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine
CID 2005743
(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
CID 6880012
(Z)-1-(3,4-dimethoxyphenyl)-N-[[(2R)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]methanimine
CID 98173099
(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
CID 41010201
(Z)-1-(3,4-dimethoxyphenyl)-N-[[16-(furan-2-yl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]methanimine
CID 90481369
(Z)-N-[[11,12-dimethyl-10-(2-morpholin-4-ylethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-phenylmethanimine
CID 29057368
10-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898272
10-cycloheptyl-4-[(3,4-dimethoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898531
(Z)-N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(2-methoxyphenyl)methanimine
CID 6226102
10-(3,4-dimethylphenyl)-11,12-dimethyl-4-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898451
1-(4-methoxyphenyl)-N-[(2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl)methoxy]methanimine
CID 4318203
1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 2329457

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine?
The IUPAC name of (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine (CID 41008861) is (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine.
What is the SMILES notation for (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine?
The canonical SMILES for (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine is COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1OC.
What is the InChIKey of (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine?
The InChIKey is DDDQGMVYOFWEQO-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-16-17(2)31(19-8-6-5-7-9-19)24-23(16)25-28-22(29-30(25)15-26-24)14-34-27-13-18-10-11-20(32-3)21(12-18)33-4/h5-13,15H,14H2,1-4H3/b27-13-.
What are the key properties of (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine?
(Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine has a molecular weight of 456.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,4-dimethoxyphenyl)-N-[(11,12-dimethyl-10-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]methanimine is sourced from PubChem (CID 41008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).