3-[(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]-5-methyl-1,2,4-oxadiazole

C22H24N4O — CID 122485525

IUPAC3-[(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]-5-methyl-1,2,4-oxadiazole
SMILESCC[C@@]12C=C(c3noc(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C22H24N4O/c1-3-22-10-6-11-25-12-9-16-15-7-4-5-8-17(15)26(19(16)20(22)25)18(13-22)21-23-14(2)27-24-21/h4-5,7-8,13,20H,3,6,9-12H2,1-2H3/t20-,22+/m1/s1
InChIKeyMIITUMXZKHLQEO-IRLDBZIGSA-N
MW360.46 g/mol
LogP4.32
Rot. Bonds2

About 3-[(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]-5-methyl-1,2,4-oxadiazole

3-[(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]-5-methyl-1,2,4-oxadiazole (PubChem CID 122485525) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(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]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(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]-5-methyl-1,2,4-oxadiazole
PubChem CID122485525
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-[(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]-5-methyl-1,2,4-oxadiazole
SMILESCC[C@@]12C=C(c3noc(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C22H24N4O/c1-3-22-10-6-11-25-12-9-16-15-7-4-5-8-17(15)26(19(16)20(22)25)18(13-22)21-23-14(2)27-24-21/h4-5,7-8,13,20H,3,6,9-12H2,1-2H3/t20-,22+/m1/s1
InChIKeyMIITUMXZKHLQEO-IRLDBZIGSA-N
XLogP4.32
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(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]-5-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(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]-5-methyl-1,2,4-oxadiazole (CID 122485525) is 3-[(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]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(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]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(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]-5-methyl-1,2,4-oxadiazole is CC[C@@]12C=C(c3noc(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 3-[(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]-5-methyl-1,2,4-oxadiazole?
The InChIKey is MIITUMXZKHLQEO-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24N4O/c1-3-22-10-6-11-25-12-9-16-15-7-4-5-8-17(15)26(19(16)20(22)25)18(13-22)21-23-14(2)27-24-21/h4-5,7-8,13,20H,3,6,9-12H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of 3-[(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]-5-methyl-1,2,4-oxadiazole?
3-[(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]-5-methyl-1,2,4-oxadiazole has a molecular weight of 360.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 122485525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).