(5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione

C20H22N2O8 — CID 177408482

IUPAC(5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione
SMILESO=C1OCCOCCOCCOC(=O)[C@H]2CC(=NO2)c2cccc(c2)C2=NO[C@@H]1C2
InChIInChI=1S/C20H22N2O8/c23-19-17-11-15(21-29-17)13-2-1-3-14(10-13)16-12-18(30-22-16)20(24)28-9-7-26-5-4-25-6-8-27-19/h1-3,10,17-18H,4-9,11-12H2/t17-,18-/m1/s1
InChIKeyCCPXAIHXBXTVDS-QZTJIDSGSA-N
MW418.40 g/mol
LogP0.81
Rot. Bonds

About (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione

(5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione (PubChem CID 177408482) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione.

Molecular Properties

Compound Name(5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione
PubChem CID177408482
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name(5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione
SMILESO=C1OCCOCCOCCOC(=O)[C@H]2CC(=NO2)c2cccc(c2)C2=NO[C@@H]1C2
InChIInChI=1S/C20H22N2O8/c23-19-17-11-15(21-29-17)13-2-1-3-14(10-13)16-12-18(30-22-16)20(24)28-9-7-26-5-4-25-6-8-27-19/h1-3,10,17-18H,4-9,11-12H2/t17-,18-/m1/s1
InChIKeyCCPXAIHXBXTVDS-QZTJIDSGSA-N
XLogP0.81
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione?
The IUPAC name of (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione (CID 177408482) is (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione.
What is the SMILES notation for (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione?
The canonical SMILES for (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione is O=C1OCCOCCOCCOC(=O)[C@H]2CC(=NO2)c2cccc(c2)C2=NO[C@@H]1C2.
What is the InChIKey of (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione?
The InChIKey is CCPXAIHXBXTVDS-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H22N2O8/c23-19-17-11-15(21-29-17)13-2-1-3-14(10-13)16-12-18(30-22-16)20(24)28-9-7-26-5-4-25-6-8-27-19/h1-3,10,17-18H,4-9,11-12H2/t17-,18-/m1/s1.
What are the key properties of (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione?
(5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione has a molecular weight of 418.40 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,18R)-4,7,10,13,16,19-hexaoxa-3,20-diazatetracyclo[20.3.1.12,5.118,21]octacosa-1(26),2,20,22,24-pentaene-6,17-dione is sourced from PubChem (CID 177408482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).