4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene

C32H28N6O3 — CID 3605636

IUPAC4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(COc5c(C)cccc5C)nc4c32)cc1
InChIInChI=1S/C32H28N6O3/c1-19-9-8-10-20(2)29(19)40-17-25-34-30-28-27(22-13-15-24(39-4)16-14-22)26-21(3)35-38(23-11-6-5-7-12-23)32(26)41-31(28)33-18-37(30)36-25/h5-16,18,27H,17H2,1-4H3
InChIKeyDQTPRLICQVGSRN-UHFFFAOYSA-N
MW544.62 g/mol
LogP6.11
Rot. Bonds6

About 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene

4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene (PubChem CID 3605636) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene.

Molecular Properties

Compound Name4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene
PubChem CID3605636
Molecular FormulaC32H28N6O3
Molecular Weight544.62 g/mol
Exact Mass544.22
IUPAC Name4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(COc5c(C)cccc5C)nc4c32)cc1
InChIInChI=1S/C32H28N6O3/c1-19-9-8-10-20(2)29(19)40-17-25-34-30-28-27(22-13-15-24(39-4)16-14-22)26-21(3)35-38(23-11-6-5-7-12-23)32(26)41-31(28)33-18-37(30)36-25/h5-16,18,27H,17H2,1-4H3
InChIKeyDQTPRLICQVGSRN-UHFFFAOYSA-N
XLogP6.11
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene?
The IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene (CID 3605636) is 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene.
What is the SMILES notation for 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene?
The canonical SMILES for 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene is COc1ccc(C2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(COc5c(C)cccc5C)nc4c32)cc1.
What is the InChIKey of 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene?
The InChIKey is DQTPRLICQVGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-19-9-8-10-20(2)29(19)40-17-25-34-30-28-27(22-13-15-24(39-4)16-14-22)26-21(3)35-38(23-11-6-5-7-12-23)32(26)41-31(28)33-18-37(30)36-25/h5-16,18,27H,17H2,1-4H3.
What are the key properties of 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene?
4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene has a molecular weight of 544.62 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-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-hexaene is sourced from PubChem (CID 3605636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).