5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene

C27H23N3O3 — CID 2136171

IUPAC5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
SMILESCOc1ccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C27H23N3O3/c1-16-4-7-19(10-17(16)2)26-22-14-30(13-18-5-8-20(31-3)9-6-18)23-12-25-24(32-15-33-25)11-21(23)27(22)29-28-26/h4-12,14H,13,15H2,1-3H3
InChIKeyKWRRJRNDNQVOAC-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.61
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene

5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene (PubChem CID 2136171) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
PubChem CID2136171
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
SMILESCOc1ccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C27H23N3O3/c1-16-4-7-19(10-17(16)2)26-22-14-30(13-18-5-8-20(31-3)9-6-18)23-12-25-24(32-15-33-25)11-21(23)27(22)29-28-26/h4-12,14H,13,15H2,1-3H3
InChIKeyKWRRJRNDNQVOAC-UHFFFAOYSA-N
XLogP5.61
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene 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 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
The IUPAC name of 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene (CID 2136171) is 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
The canonical SMILES for 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene is COc1ccc(Cn2cc3c(-c4ccc(C)c(C)c4)nnc-3c3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
The InChIKey is KWRRJRNDNQVOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-16-4-7-19(10-17(16)2)26-22-14-30(13-18-5-8-20(31-3)9-6-18)23-12-25-24(32-15-33-25)11-21(23)27(22)29-28-26/h4-12,14H,13,15H2,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene?
5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene has a molecular weight of 437.50 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene is sourced from PubChem (CID 2136171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).