ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate

C23H26N2O3 — CID 56954746

IUPACethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate
SMILESCCOC(=O)[C@]1(C(C)=O)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12
InChIInChI=1S/C23H26N2O3/c1-5-28-22(27)23(17(4)26)14-24-12-18-10-16(3)7-9-21(18)25(23)13-19-11-15(2)6-8-20(19)24/h6-11H,5,12-14H2,1-4H3/t23-/m1/s1
InChIKeyCUECASJORSIAQM-HSZRJFAPSA-N
MW378.47 g/mol
LogP3.53
Rot. Bonds3

About ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate

ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate (PubChem CID 56954746) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate.

Molecular Properties

Compound Nameethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate
PubChem CID56954746
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate
SMILESCCOC(=O)[C@]1(C(C)=O)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12
InChIInChI=1S/C23H26N2O3/c1-5-28-22(27)23(17(4)26)14-24-12-18-10-16(3)7-9-21(18)25(23)13-19-11-15(2)6-8-20(19)24/h6-11H,5,12-14H2,1-4H3/t23-/m1/s1
InChIKeyCUECASJORSIAQM-HSZRJFAPSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
The IUPAC name of ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate (CID 56954746) is ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate.
What is the SMILES notation for ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
The canonical SMILES for ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate is CCOC(=O)[C@]1(C(C)=O)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12.
What is the InChIKey of ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
The InChIKey is CUECASJORSIAQM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-28-22(27)23(17(4)26)14-24-12-18-10-16(3)7-9-21(18)25(23)13-19-11-15(2)6-8-20(19)24/h6-11H,5,12-14H2,1-4H3/t23-/m1/s1.
What are the key properties of ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate?
ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (17R)-17-acetyl-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaene-17-carboxylate is sourced from PubChem (CID 56954746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).