ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate

C24H26N4O3 — CID 122485596

IUPACethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2=C[C@]3(CC)CCCN4CCc5c(n2c2ccccc52)[C@@H]43)n1
InChIInChI=1S/C24H26N4O3/c1-3-24-11-7-12-27-13-10-16-15-8-5-6-9-17(15)28(19(16)20(24)27)18(14-24)22-25-21(26-31-22)23(29)30-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,24+/m1/s1
InChIKeyQRKMMOCUPWNTMI-YKSBVNFPSA-N
MW418.50 g/mol
LogP4.19
Rot. Bonds4

About ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 122485596) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID122485596
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nameethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2=C[C@]3(CC)CCCN4CCc5c(n2c2ccccc52)[C@@H]43)n1
InChIInChI=1S/C24H26N4O3/c1-3-24-11-7-12-27-13-10-16-15-8-5-6-9-17(15)28(19(16)20(24)27)18(14-24)22-25-21(26-31-22)23(29)30-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,24+/m1/s1
InChIKeyQRKMMOCUPWNTMI-YKSBVNFPSA-N
XLogP4.19
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate (CID 122485596) is ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2=C[C@]3(CC)CCCN4CCc5c(n2c2ccccc52)[C@@H]43)n1.
What is the InChIKey of ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is QRKMMOCUPWNTMI-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-24-11-7-12-27-13-10-16-15-8-5-6-9-17(15)28(19(16)20(24)27)18(14-24)22-25-21(26-31-22)23(29)30-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 122485596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).