1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone

C20H24N2O2 — CID 162944163

IUPAC1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
SMILESC/C=C1\[C@H]2CCN3CC[C@@]4(c5cccc(O)c5N(C(C)=O)[C@H]4C2)[C@H]13
InChIInChI=1S/C20H24N2O2/c1-3-14-13-7-9-21-10-8-20(19(14)21)15-5-4-6-16(24)18(15)22(12(2)23)17(20)11-13/h3-6,13,17,19,24H,7-11H2,1-2H3/b14-3+/t13-,17-,19-,20-/m0/s1
InChIKeyXWAUFUXMRPCVKI-HLCJLSGSSA-N
MW324.42 g/mol
LogP2.81
Rot. Bonds

About 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone

1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone (PubChem CID 162944163) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
PubChem CID162944163
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
SMILESC/C=C1\[C@H]2CCN3CC[C@@]4(c5cccc(O)c5N(C(C)=O)[C@H]4C2)[C@H]13
InChIInChI=1S/C20H24N2O2/c1-3-14-13-7-9-21-10-8-20(19(14)21)15-5-4-6-16(24)18(15)22(12(2)23)17(20)11-13/h3-6,13,17,19,24H,7-11H2,1-2H3/b14-3+/t13-,17-,19-,20-/m0/s1
InChIKeyXWAUFUXMRPCVKI-HLCJLSGSSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone (CID 162944163) is 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone is C/C=C1\[C@H]2CCN3CC[C@@]4(c5cccc(O)c5N(C(C)=O)[C@H]4C2)[C@H]13.
What is the InChIKey of 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone?
The InChIKey is XWAUFUXMRPCVKI-HLCJLSGSSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-14-13-7-9-21-10-8-20(19(14)21)15-5-4-6-16(24)18(15)22(12(2)23)17(20)11-13/h3-6,13,17,19,24H,7-11H2,1-2H3/b14-3+/t13-,17-,19-,20-/m0/s1.
What are the key properties of 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone?
1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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 324.42 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-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 162944163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).