(22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one

C22H14N8O — CID 58427844

IUPAC(22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one
SMILESO=C1CC2C=C[C@H]1C1=C2c2nc1nc1nc(nc3ccc(nc4ccc(n2)[nH]4)[nH]3)C=C1
InChIInChI=1S/C22H14N8O/c31-12-9-10-1-2-11(12)20-19(10)21-28-17-7-5-15(26-17)24-13-3-4-14(23-13)25-16-6-8-18(27-16)29-22(20)30-21/h1-8,10-11H,9H2,(H2,23,24,25,26,27,28,29,30)/t10?,11-/m1/s1
InChIKeyNJNGLCFRENYOEC-RRKGBCIJSA-N
MW406.41 g/mol
LogP2.75
Rot. Bonds

About (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one

(22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one (PubChem CID 58427844) has the molecular formula C22H14N8O and a molecular weight of 406.41 g/mol. Its IUPAC name is (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one.

Molecular Properties

Compound Name(22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one
PubChem CID58427844
Molecular FormulaC22H14N8O
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name(22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one
SMILESO=C1CC2C=C[C@H]1C1=C2c2nc1nc1nc(nc3ccc(nc4ccc(n2)[nH]4)[nH]3)C=C1
InChIInChI=1S/C22H14N8O/c31-12-9-10-1-2-11(12)20-19(10)21-28-17-7-5-15(26-17)24-13-3-4-14(23-13)25-16-6-8-18(27-16)29-22(20)30-21/h1-8,10-11H,9H2,(H2,23,24,25,26,27,28,29,30)/t10?,11-/m1/s1
InChIKeyNJNGLCFRENYOEC-RRKGBCIJSA-N
XLogP2.75
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one?
The IUPAC name of (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one (CID 58427844) is (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one.
What is the SMILES notation for (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one?
The canonical SMILES for (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one is O=C1CC2C=C[C@H]1C1=C2c2nc1nc1nc(nc3ccc(nc4ccc(n2)[nH]4)[nH]3)C=C1.
What is the InChIKey of (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one?
The InChIKey is NJNGLCFRENYOEC-RRKGBCIJSA-N. The full InChI is InChI=1S/C22H14N8O/c31-12-9-10-1-2-11(12)20-19(10)21-28-17-7-5-15(26-17)24-13-3-4-14(23-13)25-16-6-8-18(27-16)29-22(20)30-21/h1-8,10-11H,9H2,(H2,23,24,25,26,27,28,29,30)/t10?,11-/m1/s1.
What are the key properties of (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one?
(22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one has a molecular weight of 406.41 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (22S)-4,9,14,19,27,28,29,30-octazaheptacyclo[20.2.2.13,20.15,8.110,13.115,18.02,21]triaconta-2(21),3,5,7,9,11,13,15(28),16,18,20(27),25-dodecaen-23-one is sourced from PubChem (CID 58427844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).