31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone

C28H24N4O6 — CID 158898382

IUPAC31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone
SMILESO=C1NCc2ccc(cc2)CNC(=O)c2ccc(o2)C(=O)NCc2ccc(cc2)CNC(=O)c2ccc1o2
InChIInChI=1S/C28H24N4O6/c33-25-21-9-10-23(37-21)27(35)31-15-19-5-7-20(8-6-19)16-32-28(36)24-12-11-22(38-24)26(34)30-14-18-2-1-17(3-4-18)13-29-25/h1-12H,13-16H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
InChIKeyBHMFURUPUTZOLS-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.91
Rot. Bonds

About 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone

31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone (PubChem CID 158898382) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone.

Molecular Properties

Compound Name31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone
PubChem CID158898382
Molecular FormulaC28H24N4O6
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone
SMILESO=C1NCc2ccc(cc2)CNC(=O)c2ccc(o2)C(=O)NCc2ccc(cc2)CNC(=O)c2ccc1o2
InChIInChI=1S/C28H24N4O6/c33-25-21-9-10-23(37-21)27(35)31-15-19-5-7-20(8-6-19)16-32-28(36)24-12-11-22(38-24)26(34)30-14-18-2-1-17(3-4-18)13-29-25/h1-12H,13-16H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
InChIKeyBHMFURUPUTZOLS-UHFFFAOYSA-N
XLogP2.91
TPSA142.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone?
The IUPAC name of 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone (CID 158898382) is 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone.
What is the SMILES notation for 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone?
The canonical SMILES for 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone is O=C1NCc2ccc(cc2)CNC(=O)c2ccc(o2)C(=O)NCc2ccc(cc2)CNC(=O)c2ccc1o2.
What is the InChIKey of 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone?
The InChIKey is BHMFURUPUTZOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c33-25-21-9-10-23(37-21)27(35)31-15-19-5-7-20(8-6-19)16-32-28(36)24-12-11-22(38-24)26(34)30-14-18-2-1-17(3-4-18)13-29-25/h1-12H,13-16H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36).
What are the key properties of 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone?
31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone has a molecular weight of 512.52 g/mol, XLogP of 2.91, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone is sourced from PubChem (CID 158898382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).