13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C27H31N3O3 — CID 110068098

IUPAC13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCCN1CCN(Cc2ccc(C)cc2C)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C27H31N3O3/c1-4-30-15-14-29(19-22-12-11-20(2)18-21(22)3)16-17-32-24-9-5-6-10-25(24)33-26-23(27(30)31)8-7-13-28-26/h5-13,18H,4,14-17,19H2,1-3H3
InChIKeyJALPCSUSNFQFBQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.85
Rot. Bonds3

About 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110068098) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

Compound Name13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
PubChem CID110068098
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCCN1CCN(Cc2ccc(C)cc2C)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C27H31N3O3/c1-4-30-15-14-29(19-22-12-11-20(2)18-21(22)3)16-17-32-24-9-5-6-10-25(24)33-26-23(27(30)31)8-7-13-28-26/h5-13,18H,4,14-17,19H2,1-3H3
InChIKeyJALPCSUSNFQFBQ-UHFFFAOYSA-N
XLogP4.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The IUPAC name of 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110068098) is 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.
What is the SMILES notation for 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The canonical SMILES for 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CCN1CCN(Cc2ccc(C)cc2C)CCOc2ccccc2Oc2ncccc2C1=O.
What is the InChIKey of 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The InChIKey is JALPCSUSNFQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-30-15-14-29(19-22-12-11-20(2)18-21(22)3)16-17-32-24-9-5-6-10-25(24)33-26-23(27(30)31)8-7-13-28-26/h5-13,18H,4,14-17,19H2,1-3H3.
What are the key properties of 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 445.56 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110068098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).