(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione

C23H35N3O8 — CID 102236242

IUPAC(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
SMILESO=C1NCCOCCOCCOC/C=C\COCCOCCOCCNC(=O)c2cccc1n2
InChIInChI=1S/C23H35N3O8/c27-22-20-4-3-5-21(26-20)23(28)25-7-11-32-15-19-34-17-13-30-9-2-1-8-29-12-16-33-18-14-31-10-6-24-22/h1-5H,6-19H2,(H,24,27)(H,25,28)/b2-1-
InChIKeyGPDLJYBNWBCJST-UPHRSURJSA-N
MW481.55 g/mol
LogP0.21
Rot. Bonds

About (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione

(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione (PubChem CID 102236242) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione.

Molecular Properties

Compound Name(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
PubChem CID102236242
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
SMILESO=C1NCCOCCOCCOC/C=C\COCCOCCOCCNC(=O)c2cccc1n2
InChIInChI=1S/C23H35N3O8/c27-22-20-4-3-5-21(26-20)23(28)25-7-11-32-15-19-34-17-13-30-9-2-1-8-29-12-16-33-18-14-31-10-6-24-22/h1-5H,6-19H2,(H,24,27)(H,25,28)/b2-1-
InChIKeyGPDLJYBNWBCJST-UPHRSURJSA-N
XLogP0.21
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione with MolForge

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Related Compounds

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CID 102340443
copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 139245973
3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone
CID 100941709
6,9-dioxa-3,12,15-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,13-dione
CID 100950545
3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
CID 58272049
7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
CID 101488986
10,17-bis(dimethylamino)-6,21-dioxa-3,24,30-triazatetracyclo[24.3.1.08,13.014,19]triaconta-1(30),8(13),9,11,14(19),15,17,26,28-nonaene-2,7,20,25-tetrone
CID 101350875
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
(5E,7E,20E,22E)-5,8,20,23-tetramethyl-3,10,18,25,31,32-hexazatricyclo[25.3.1.112,16]dotriaconta-1(31),5,7,12(32),13,15,20,22,27,29-decaene-2,11,17,26-tetrone
CID 172506847
17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione
CID 59592019
5,8,21,24,27-pentaoxa-2,11,18,30-tetrazatricyclo[29.4.0.012,17]pentatriaconta-1(35),12,14,16,31,33-hexaene
CID 11283208

Frequently Asked Questions

What is the IUPAC name of (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione?
The IUPAC name of (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione (CID 102236242) is (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione.
What is the SMILES notation for (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione?
The canonical SMILES for (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione is O=C1NCCOCCOCCOC/C=C\COCCOCCOCCNC(=O)c2cccc1n2.
What is the InChIKey of (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione?
The InChIKey is GPDLJYBNWBCJST-UPHRSURJSA-N. The full InChI is InChI=1S/C23H35N3O8/c27-22-20-4-3-5-21(26-20)23(28)25-7-11-32-15-19-34-17-13-30-9-2-1-8-29-12-16-33-18-14-31-10-6-24-22/h1-5H,6-19H2,(H,24,27)(H,25,28)/b2-1-.
What are the key properties of (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione?
(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione has a molecular weight of 481.55 g/mol, XLogP of 0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione is sourced from PubChem (CID 102236242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).