3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one

C27H30N2O6 — CID 110069075

IUPAC3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)cc1OC
InChIInChI=1S/C27H30N2O6/c1-31-22-11-9-20(18-25(22)32-2)10-12-26(30)29-14-15-33-16-17-34-23-7-3-4-8-24(23)35-27-21(19-29)6-5-13-28-27/h3-9,11,13,18H,10,12,14-17,19H2,1-2H3
InChIKeyRSVTWQSDIVRRKN-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.26
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one

3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one (PubChem CID 110069075) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
PubChem CID110069075
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)cc1OC
InChIInChI=1S/C27H30N2O6/c1-31-22-11-9-20(18-25(22)32-2)10-12-26(30)29-14-15-33-16-17-34-23-7-3-4-8-24(23)35-27-21(19-29)6-5-13-28-27/h3-9,11,13,18H,10,12,14-17,19H2,1-2H3
InChIKeyRSVTWQSDIVRRKN-UHFFFAOYSA-N
XLogP4.26
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one with MolForge

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Related Compounds

1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069082
2-phenyl-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)ethanone
CID 110069064
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069023
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 133067997
2-indol-1-yl-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)ethanone
CID 110069056
(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone
CID 110069044
10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065068
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
10-[(4-chlorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065069
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 60552901
3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
CID 126474746
10-[(3-fluorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065071

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one (CID 110069075) is 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one is COc1ccc(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
The InChIKey is RSVTWQSDIVRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-31-22-11-9-20(18-25(22)32-2)10-12-26(30)29-14-15-33-16-17-34-23-7-3-4-8-24(23)35-27-21(19-29)6-5-13-28-27/h3-9,11,13,18H,10,12,14-17,19H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one has a molecular weight of 478.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one is sourced from PubChem (CID 110069075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).