1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone

C21H28N2O2 — CID 131751006

IUPAC1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone
SMILESCCC1C2CCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4C2)C13
InChIInChI=1S/C21H28N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h5-7,14-15,18,20H,4,8-12H2,1-3H3
InChIKeyKNCZYJAUVPNGON-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.19
Rot. Bonds2

About 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone

1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone (PubChem CID 131751006) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone.

Molecular Properties

Compound Name1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone
PubChem CID131751006
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone
SMILESCCC1C2CCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4C2)C13
InChIInChI=1S/C21H28N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h5-7,14-15,18,20H,4,8-12H2,1-3H3
InChIKeyKNCZYJAUVPNGON-UHFFFAOYSA-N
XLogP3.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone?
The IUPAC name of 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone (CID 131751006) is 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone.
What is the SMILES notation for 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone?
The canonical SMILES for 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone is CCC1C2CCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4C2)C13.
What is the InChIKey of 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone?
The InChIKey is KNCZYJAUVPNGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h5-7,14-15,18,20H,4,8-12H2,1-3H3.
What are the key properties of 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone?
1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone has a molecular weight of 340.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl)ethanone is sourced from PubChem (CID 131751006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).