(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

C30H25N7O5 — CID 90481369

IUPAC(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
SMILESCOc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC
InChIInChI=1S/C30H25N7O5/c1-18-25-26(22-10-7-13-40-22)27-28-33-24(16-41-32-15-19-11-12-21(38-2)23(14-19)39-3)35-36(28)17-31-29(27)42-30(25)37(34-18)20-8-5-4-6-9-20/h4-15,17,26H,16H2,1-3H3/b32-15-
InChIKeySAETTWUXJQIOON-CNCDYAKUSA-N
MW563.57 g/mol
LogP5.07
Rot. Bonds8

About (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

(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 (PubChem CID 90481369) has the molecular formula C30H25N7O5 and a molecular weight of 563.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90481369
Molecular FormulaC30H25N7O5
Molecular Weight563.57 g/mol
Exact Mass563.19
IUPAC Name(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
SMILESCOc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC
InChIInChI=1S/C30H25N7O5/c1-18-25-26(22-10-7-13-40-22)27-28-33-24(16-41-32-15-19-11-12-21(38-2)23(14-19)39-3)35-36(28)17-31-29(27)42-30(25)37(34-18)20-8-5-4-6-9-20/h4-15,17,26H,16H2,1-3H3/b32-15-
InChIKeySAETTWUXJQIOON-CNCDYAKUSA-N
XLogP5.07
TPSA123.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC.
What is the InChIKey of (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?
The InChIKey is SAETTWUXJQIOON-CNCDYAKUSA-N. The full InChI is InChI=1S/C30H25N7O5/c1-18-25-26(22-10-7-13-40-22)27-28-33-24(16-41-32-15-19-11-12-21(38-2)23(14-19)39-3)35-36(28)17-31-29(27)42-30(25)37(34-18)20-8-5-4-6-9-20/h4-15,17,26H,16H2,1-3H3/b32-15-.
What are the key properties of (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?
(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 has a molecular weight of 563.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90481369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).