1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

C21H28N2O2 — CID 22216321

IUPAC1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
SMILESCC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C21H28N2O2/c1-3-20-9-5-12-22-13-11-21(19(20)22)15-6-4-7-16(25)18(15)23(14(2)24)17(21)8-10-20/h4,6-7,17,19,25H,3,5,8-13H2,1-2H3/t17-,19-,20-,21-/m1/s1
InChIKeyXLNXVRNSNBJROM-CWJKEVGVSA-N
MW340.47 g/mol
LogP3.42
Rot. Bonds1

About 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone (PubChem CID 22216321) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
PubChem CID22216321
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
SMILESCC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C21H28N2O2/c1-3-20-9-5-12-22-13-11-21(19(20)22)15-6-4-7-16(25)18(15)23(14(2)24)17(21)8-10-20/h4,6-7,17,19,25H,3,5,8-13H2,1-2H3/t17-,19-,20-,21-/m1/s1
InChIKeyXLNXVRNSNBJROM-CWJKEVGVSA-N
XLogP3.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?
The IUPAC name of 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone (CID 22216321) is 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone.
What is the SMILES notation for 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?
The canonical SMILES for 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone is CC[C@@]12CCCN3CC[C@]4(c5cccc(O)c5N(C(C)=O)[C@@H]4CC1)[C@H]32.
What is the InChIKey of 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?
The InChIKey is XLNXVRNSNBJROM-CWJKEVGVSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-20-9-5-12-22-13-11-21(19(20)22)15-6-4-7-16(25)18(15)23(14(2)24)17(21)8-10-20/h4,6-7,17,19,25H,3,5,8-13H2,1-2H3/t17-,19-,20-,21-/m1/s1.
What are the key properties of 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?
1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone has a molecular weight of 340.47 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone is sourced from PubChem (CID 22216321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).