2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone

C32H32N8O4 — CID 122209948

IUPAC2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone
SMILESCCN1C(=O)c2cncc(c2)N(CC)C(=O)c2cncc(c2)N(CC)C(=O)c2cncc(c2)N(CC)C(=O)c2cncc1c2
InChIInChI=1S/C32H32N8O4/c1-5-37-25-9-22(14-33-17-25)30(42)39(7-3)27-11-24(16-35-19-27)32(44)40(8-4)28-12-23(15-36-20-28)31(43)38(6-2)26-10-21(29(37)41)13-34-18-26/h9-20H,5-8H2,1-4H3
InChIKeyYUIAOBTYWACVMU-UHFFFAOYSA-N
MW592.66 g/mol
LogP4.25
Rot. Bonds4

About 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone

2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone (PubChem CID 122209948) has the molecular formula C32H32N8O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone.

Molecular Properties

Compound Name2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone
PubChem CID122209948
Molecular FormulaC32H32N8O4
Molecular Weight592.66 g/mol
Exact Mass592.25
IUPAC Name2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone
SMILESCCN1C(=O)c2cncc(c2)N(CC)C(=O)c2cncc(c2)N(CC)C(=O)c2cncc(c2)N(CC)C(=O)c2cncc1c2
InChIInChI=1S/C32H32N8O4/c1-5-37-25-9-22(14-33-17-25)30(42)39(7-3)27-11-24(16-35-19-27)32(44)40(8-4)28-12-23(15-36-20-28)31(43)38(6-2)26-10-21(29(37)41)13-34-18-26/h9-20H,5-8H2,1-4H3
InChIKeyYUIAOBTYWACVMU-UHFFFAOYSA-N
XLogP4.25
TPSA132.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone?
The IUPAC name of 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone (CID 122209948) is 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone.
What is the SMILES notation for 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone?
The canonical SMILES for 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone is CCN1C(=O)c2cncc(c2)N(CC)C(=O)c2cncc(c2)N(CC)C(=O)c2cncc(c2)N(CC)C(=O)c2cncc1c2.
What is the InChIKey of 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone?
The InChIKey is YUIAOBTYWACVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O4/c1-5-37-25-9-22(14-33-17-25)30(42)39(7-3)27-11-24(16-35-19-27)32(44)40(8-4)28-12-23(15-36-20-28)31(43)38(6-2)26-10-21(29(37)41)13-34-18-26/h9-20H,5-8H2,1-4H3.
What are the key properties of 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone?
2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone has a molecular weight of 592.66 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,16,23-tetraethyl-2,6,9,13,16,20,23,27-octazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(28),4(32),5,7,11(31),12,14,18(30),19,21,25(29),26-dodecaene-3,10,17,24-tetrone is sourced from PubChem (CID 122209948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).