(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile

C20H24N2O3 — CID 88702048

IUPAC(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
SMILESCCOC12CCC(=O)C[C@@]13CCN(C#N)[C@@H]2Cc1ccc(OC)cc13
InChIInChI=1S/C20H24N2O3/c1-3-25-20-7-6-15(23)12-19(20)8-9-22(13-21)18(20)10-14-4-5-16(24-2)11-17(14)19/h4-5,11,18H,3,6-10,12H2,1-2H3/t18-,19-,20?/m1/s1
InChIKeyGTPAFJQZRRXWKM-LEAGNCFPSA-N
MW340.42 g/mol
LogP2.57
Rot. Bonds3

About (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile

(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile (PubChem CID 88702048) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
PubChem CID88702048
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile
SMILESCCOC12CCC(=O)C[C@@]13CCN(C#N)[C@@H]2Cc1ccc(OC)cc13
InChIInChI=1S/C20H24N2O3/c1-3-25-20-7-6-15(23)12-19(20)8-9-22(13-21)18(20)10-14-4-5-16(24-2)11-17(14)19/h4-5,11,18H,3,6-10,12H2,1-2H3/t18-,19-,20?/m1/s1
InChIKeyGTPAFJQZRRXWKM-LEAGNCFPSA-N
XLogP2.57
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
The IUPAC name of (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile (CID 88702048) is (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile.
What is the SMILES notation for (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
The canonical SMILES for (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile is CCOC12CCC(=O)C[C@@]13CCN(C#N)[C@@H]2Cc1ccc(OC)cc13.
What is the InChIKey of (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
The InChIKey is GTPAFJQZRRXWKM-LEAGNCFPSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-25-20-7-6-15(23)12-19(20)8-9-22(13-21)18(20)10-14-4-5-16(24-2)11-17(14)19/h4-5,11,18H,3,6-10,12H2,1-2H3/t18-,19-,20?/m1/s1.
What are the key properties of (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile?
(1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile has a molecular weight of 340.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10-ethoxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbonitrile is sourced from PubChem (CID 88702048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).