(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine

C26H27N7O3 — CID 40921603

IUPAC(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine
SMILESCOc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1OC
InChIInChI=1S/C26H27N7O3/c1-16-18(3)32(13-19-7-6-10-27-12-19)25-24(16)26-29-23(30-33(26)15-28-25)14-36-31-17(2)20-8-9-21(34-4)22(11-20)35-5/h6-12,15H,13-14H2,1-5H3/b31-17+
InChIKeyMKJSAAPWWISSIV-KBVAKVRCSA-N
MW485.55 g/mol
LogP4.10
Rot. Bonds8

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

(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine (PubChem CID 40921603) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine
PubChem CID40921603
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine
SMILESCOc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1OC
InChIInChI=1S/C26H27N7O3/c1-16-18(3)32(13-19-7-6-10-27-12-19)25-24(16)26-29-23(30-33(26)15-28-25)14-36-31-17(2)20-8-9-21(34-4)22(11-20)35-5/h6-12,15H,13-14H2,1-5H3/b31-17+
InChIKeyMKJSAAPWWISSIV-KBVAKVRCSA-N
XLogP4.10
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine
CID 3892507
N'-hydroxy-3-methoxy-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 24706507
(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]-1-phenylethanimine
CID 6229797
(E)-N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-phenylethanimine
CID 7403956
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
(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
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-(4-methoxyphenyl)ethanimine
CID 3795932
(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 28693770
9-(4-methoxyphenyl)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 6276719
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
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-(4-methylphenyl)ethanimine
CID 2868243
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]ethanimine
CID 71950796

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine (CID 40921603) is (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine is COc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine?
The InChIKey is MKJSAAPWWISSIV-KBVAKVRCSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-16-18(3)32(13-19-7-6-10-27-12-19)25-24(16)26-29-23(30-33(26)15-28-25)14-36-31-17(2)20-8-9-21(34-4)22(11-20)35-5/h6-12,15H,13-14H2,1-5H3/b31-17+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine?
(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine has a molecular weight of 485.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine is sourced from PubChem (CID 40921603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).