4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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

C31H26N6O3 — CID 4040285

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccccc2)cc1OC
InChIInChI=1S/C31H26N6O3/c1-19-26-27(21-10-6-4-7-11-21)28-29-33-25(17-20-14-15-23(38-2)24(16-20)39-3)35-36(29)18-32-30(28)40-31(26)37(34-19)22-12-8-5-9-13-22/h4-16,18,27H,17H2,1-3H3
InChIKeyUCVNHNHFUZRCFK-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.51
Rot. Bonds6

About 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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 4040285) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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 CID4040285
Molecular FormulaC31H26N6O3
Molecular Weight530.59 g/mol
Exact Mass530.21
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccccc2)cc1OC
InChIInChI=1S/C31H26N6O3/c1-19-26-27(21-10-6-4-7-11-21)28-29-33-25(17-20-14-15-23(38-2)24(16-20)39-3)35-36(29)18-32-30(28)40-31(26)37(34-19)22-12-8-5-9-13-22/h4-16,18,27H,17H2,1-3H3
InChIKeyUCVNHNHFUZRCFK-UHFFFAOYSA-N
XLogP5.51
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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 4040285) is 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccccc2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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 UCVNHNHFUZRCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3/c1-19-26-27(21-10-6-4-7-11-21)28-29-33-25(17-20-14-15-23(38-2)24(16-20)39-3)35-36(29)18-32-30(28)40-31(26)37(34-19)22-12-8-5-9-13-22/h4-16,18,27H,17H2,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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 530.59 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-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 4040285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).