N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine

C28H23N5O4S — CID 1418375

IUPACN-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
SMILESCOc1ccc(-c2oc3ncn4nc(CON=C(C)c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H23N5O4S/c1-17(22-5-4-14-38-22)32-36-15-23-30-27-25-24(18-6-10-20(34-2)11-7-18)26(19-8-12-21(35-3)13-9-19)37-28(25)29-16-33(27)31-23/h4-14,16H,15H2,1-3H3
InChIKeyRFPLUXAZVMNLHH-UHFFFAOYSA-N
MW525.59 g/mol
LogP6.22
Rot. Bonds8

About N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine

N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine (PubChem CID 1418375) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine.

Molecular Properties

Compound NameN-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
PubChem CID1418375
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC NameN-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
SMILESCOc1ccc(-c2oc3ncn4nc(CON=C(C)c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H23N5O4S/c1-17(22-5-4-14-38-22)32-36-15-23-30-27-25-24(18-6-10-20(34-2)11-7-18)26(19-8-12-21(35-3)13-9-19)37-28(25)29-16-33(27)31-23/h4-14,16H,15H2,1-3H3
InChIKeyRFPLUXAZVMNLHH-UHFFFAOYSA-N
XLogP6.22
TPSA96.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 56.22
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 N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
The IUPAC name of N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine (CID 1418375) is N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine.
What is the SMILES notation for N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
The canonical SMILES for N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine is COc1ccc(-c2oc3ncn4nc(CON=C(C)c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
The InChIKey is RFPLUXAZVMNLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-17(22-5-4-14-38-22)32-36-15-23-30-27-25-24(18-6-10-20(34-2)11-7-18)26(19-8-12-21(35-3)13-9-19)37-28(25)29-16-33(27)31-23/h4-14,16H,15H2,1-3H3.
What are the key properties of N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine has a molecular weight of 525.59 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[11,12-bis(4-methoxyphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine is sourced from PubChem (CID 1418375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).