2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone

C28H24N8O4 — CID 10165611

IUPAC2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
SMILESO=C1Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2N1
InChIInChI=1S/C28H24N8O4/c37-25-29-17-9-1-2-10-18(17)30-26(38)32-21-13-5-6-14-22(21)34-28(40)36-24-16-8-7-15-23(24)35-27(39)33-20-12-4-3-11-19(20)31-25/h1-16H,(H2,29,31,37)(H2,30,32,38)(H2,33,35,39)(H2,34,36,40)
InChIKeyUCANRLOPAKDLFP-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.58
Rot. Bonds

About 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone

2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone (PubChem CID 10165611) has the molecular formula C28H24N8O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone.

Molecular Properties

Compound Name2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
PubChem CID10165611
Molecular FormulaC28H24N8O4
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Name2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
SMILESO=C1Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2N1
InChIInChI=1S/C28H24N8O4/c37-25-29-17-9-1-2-10-18(17)30-26(38)32-21-13-5-6-14-22(21)34-28(40)36-24-16-8-7-15-23(24)35-27(39)33-20-12-4-3-11-19(20)31-25/h1-16H,(H2,29,31,37)(H2,30,32,38)(H2,33,35,39)(H2,34,36,40)
InChIKeyUCANRLOPAKDLFP-UHFFFAOYSA-N
XLogP6.58
TPSA164.52 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Analyze 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone?
The IUPAC name of 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone (CID 10165611) is 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone.
What is the SMILES notation for 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone?
The canonical SMILES for 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone is O=C1Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2N1.
What is the InChIKey of 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone?
The InChIKey is UCANRLOPAKDLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O4/c37-25-29-17-9-1-2-10-18(17)30-26(38)32-21-13-5-6-14-22(21)34-28(40)36-24-16-8-7-15-23(24)35-27(39)33-20-12-4-3-11-19(20)31-25/h1-16H,(H2,29,31,37)(H2,30,32,38)(H2,33,35,39)(H2,34,36,40).
What are the key properties of 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone?
2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone has a molecular weight of 536.55 g/mol, XLogP of 6.58, 0 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone is sourced from PubChem (CID 10165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).