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

C23H27N5O4 — CID 110069023

IUPAC3-(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
SMILESCc1nc(C)n(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)n1
InChIInChI=1S/C23H27N5O4/c1-17-25-18(2)28(26-17)11-9-22(29)27-12-13-30-14-15-31-20-7-3-4-8-21(20)32-23-19(16-27)6-5-10-24-23/h3-8,10H,9,11-16H2,1-2H3
InChIKeyKBBAXRSJOWOEKQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.91
Rot. Bonds3

About 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

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 (PubChem CID 110069023) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID110069023
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3-(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
SMILESCc1nc(C)n(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)n1
InChIInChI=1S/C23H27N5O4/c1-17-25-18(2)28(26-17)11-9-22(29)27-12-13-30-14-15-31-20-7-3-4-8-21(20)32-23-19(16-27)6-5-10-24-23/h3-8,10H,9,11-16H2,1-2H3
InChIKeyKBBAXRSJOWOEKQ-UHFFFAOYSA-N
XLogP2.91
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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-(3,4-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
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
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
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
CID 155994956
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-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133067939
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
4-(benzenesulfonyl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)butan-1-one
CID 110065363
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)n(CCC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)n1.
What is the InChIKey of 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?
The InChIKey is KBBAXRSJOWOEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-17-25-18(2)28(26-17)11-9-22(29)27-12-13-30-14-15-31-20-7-3-4-8-21(20)32-23-19(16-27)6-5-10-24-23/h3-8,10H,9,11-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 437.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110069023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).