1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C26H30N6O2 — CID 46045234

IUPAC1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)CC(C)(C)C)CC4)n23)c1
InChIInChI=1S/C26H30N6O2/c1-26(2,3)17-22(33)30-12-14-31(15-13-30)25-27-21-11-6-5-10-20(21)24-29-28-23(32(24)25)18-8-7-9-19(16-18)34-4/h5-11,16H,12-15,17H2,1-4H3
InChIKeyYVYKWDMFHWDJEX-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 46045234) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID46045234
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)CC(C)(C)C)CC4)n23)c1
InChIInChI=1S/C26H30N6O2/c1-26(2,3)17-22(33)30-12-14-31(15-13-30)25-27-21-11-6-5-10-20(21)24-29-28-23(32(24)25)18-8-7-9-19(16-18)34-4/h5-11,16H,12-15,17H2,1-4H3
InChIKeyYVYKWDMFHWDJEX-UHFFFAOYSA-N
XLogP4.04
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 46045234) is 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one is COc1cccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)CC(C)(C)C)CC4)n23)c1.
What is the InChIKey of 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is YVYKWDMFHWDJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-26(2,3)17-22(33)30-12-14-31(15-13-30)25-27-21-11-6-5-10-20(21)24-29-28-23(32(24)25)18-8-7-9-19(16-18)34-4/h5-11,16H,12-15,17H2,1-4H3.
What are the key properties of 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 458.57 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 46045234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).