1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone

C21H26N2O2 — CID 572912

IUPAC1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone
SMILESCC(=O)N1c2c(O)cccc2C23CCN4CCCC5(CCC12CC5)C43
InChIInChI=1S/C21H26N2O2/c1-14(24)23-17-15(4-2-5-16(17)25)21-11-13-22-12-3-6-19(18(21)22)7-9-20(21,23)10-8-19/h2,4-5,18,25H,3,6-13H2,1H3
InChIKeyOPMCYTBHMYQBKH-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.18
Rot. Bonds

About 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone

1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone (PubChem CID 572912) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone
PubChem CID572912
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone
SMILESCC(=O)N1c2c(O)cccc2C23CCN4CCCC5(CCC12CC5)C43
InChIInChI=1S/C21H26N2O2/c1-14(24)23-17-15(4-2-5-16(17)25)21-11-13-22-12-3-6-19(18(21)22)7-9-20(21,23)10-8-19/h2,4-5,18,25H,3,6-13H2,1H3
InChIKeyOPMCYTBHMYQBKH-UHFFFAOYSA-N
XLogP3.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone (CID 572912) is 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone is CC(=O)N1c2c(O)cccc2C23CCN4CCCC5(CCC12CC5)C43.
What is the InChIKey of 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone?
The InChIKey is OPMCYTBHMYQBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14(24)23-17-15(4-2-5-16(17)25)21-11-13-22-12-3-6-19(18(21)22)7-9-20(21,23)10-8-19/h2,4-5,18,25H,3,6-13H2,1H3.
What are the key properties of 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone?
1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-2-yl)ethanone is sourced from PubChem (CID 572912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).