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-(oxan-4-yl)-1,2,4-oxadiazole

C26H30N4O2 — CID 122485566

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-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCC[C@@]12C=C(c3noc(C4CCOCC4)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C26H30N4O2/c1-2-26-11-5-12-29-13-8-19-18-6-3-4-7-20(18)30(22(19)23(26)29)21(16-26)24-27-25(32-28-24)17-9-14-31-15-10-17/h3-4,6-7,16-17,23H,2,5,8-15H2,1H3/t23-,26+/m1/s1
InChIKeyGJRNDZWPTVZGMS-BVAGGSTKSA-N
MW430.55 g/mol
LogP4.91
Rot. Bonds3

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-(oxan-4-yl)-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-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 122485566) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 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-(oxan-4-yl)-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-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID122485566
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
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-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCC[C@@]12C=C(c3noc(C4CCOCC4)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C26H30N4O2/c1-2-26-11-5-12-29-13-8-19-18-6-3-4-7-20(18)30(22(19)23(26)29)21(16-26)24-27-25(32-28-24)17-9-14-31-15-10-17/h3-4,6-7,16-17,23H,2,5,8-15H2,1H3/t23-,26+/m1/s1
InChIKeyGJRNDZWPTVZGMS-BVAGGSTKSA-N
XLogP4.91
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-1,2,4-oxadiazole (CID 122485566) 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-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-1,2,4-oxadiazole is CC[C@@]12C=C(c3noc(C4CCOCC4)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-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is GJRNDZWPTVZGMS-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-26-11-5-12-29-13-8-19-18-6-3-4-7-20(18)30(22(19)23(26)29)21(16-26)24-27-25(32-28-24)17-9-14-31-15-10-17/h3-4,6-7,16-17,23H,2,5,8-15H2,1H3/t23-,26+/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-(oxan-4-yl)-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-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 430.55 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 122485566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).