(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione

C18H30N6O3 — CID 71124222

IUPAC(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
SMILESO=C1NC[C@@H]2CCCN2C(=O)NC[C@@H]2CCCN2C(=O)NC[C@@H]2CCCN12
InChIInChI=1S/C18H30N6O3/c25-16-20-11-14-5-2-9-24(14)18(27)21-12-15-6-3-8-23(15)17(26)19-10-13-4-1-7-22(13)16/h13-15H,1-12H2,(H,19,26)(H,20,25)(H,21,27)/t13-,14-,15-/m0/s1
InChIKeyVNZAICYKALDIBR-KKUMJFAQSA-N
MW378.48 g/mol
LogP0.52
Rot. Bonds

About (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione

(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione (PubChem CID 71124222) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione.

Molecular Properties

Compound Name(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
PubChem CID71124222
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
SMILESO=C1NC[C@@H]2CCCN2C(=O)NC[C@@H]2CCCN2C(=O)NC[C@@H]2CCCN12
InChIInChI=1S/C18H30N6O3/c25-16-20-11-14-5-2-9-24(14)18(27)21-12-15-6-3-8-23(15)17(26)19-10-13-4-1-7-22(13)16/h13-15H,1-12H2,(H,19,26)(H,20,25)(H,21,27)/t13-,14-,15-/m0/s1
InChIKeyVNZAICYKALDIBR-KKUMJFAQSA-N
XLogP0.52
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione?
The IUPAC name of (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione (CID 71124222) is (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione.
What is the SMILES notation for (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione?
The canonical SMILES for (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione is O=C1NC[C@@H]2CCCN2C(=O)NC[C@@H]2CCCN2C(=O)NC[C@@H]2CCCN12.
What is the InChIKey of (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione?
The InChIKey is VNZAICYKALDIBR-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H30N6O3/c25-16-20-11-14-5-2-9-24(14)18(27)21-12-15-6-3-8-23(15)17(26)19-10-13-4-1-7-22(13)16/h13-15H,1-12H2,(H,19,26)(H,20,25)(H,21,27)/t13-,14-,15-/m0/s1.
What are the key properties of (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione?
(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione has a molecular weight of 378.48 g/mol, XLogP of 0.52, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione is sourced from PubChem (CID 71124222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).