3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione

C32H30N2O4 — CID 132513783

IUPAC3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione
SMILESO=C1NCc2ccc(cc2)COCc2cccc(c2)COCc2ccc(cc2)CNC(=O)c2cccc1c2
InChIInChI=1S/C32H30N2O4/c35-31-29-5-2-6-30(16-29)32(36)34-18-24-9-13-26(14-10-24)20-38-22-28-4-1-3-27(15-28)21-37-19-25-11-7-23(8-12-25)17-33-31/h1-16H,17-22H2,(H,33,35)(H,34,36)
InChIKeyZOPGQWLLKUHAPG-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.29
Rot. Bonds

About 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione

3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione (PubChem CID 132513783) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione.

Molecular Properties

Compound Name3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione
PubChem CID132513783
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione
SMILESO=C1NCc2ccc(cc2)COCc2cccc(c2)COCc2ccc(cc2)CNC(=O)c2cccc1c2
InChIInChI=1S/C32H30N2O4/c35-31-29-5-2-6-30(16-29)32(36)34-18-24-9-13-26(14-10-24)20-38-22-28-4-1-3-27(15-28)21-37-19-25-11-7-23(8-12-25)17-33-31/h1-16H,17-22H2,(H,33,35)(H,34,36)
InChIKeyZOPGQWLLKUHAPG-UHFFFAOYSA-N
XLogP5.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione?
The IUPAC name of 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione (CID 132513783) is 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione.
What is the SMILES notation for 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione?
The canonical SMILES for 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione is O=C1NCc2ccc(cc2)COCc2cccc(c2)COCc2ccc(cc2)CNC(=O)c2cccc1c2.
What is the InChIKey of 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione?
The InChIKey is ZOPGQWLLKUHAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c35-31-29-5-2-6-30(16-29)32(36)34-18-24-9-13-26(14-10-24)20-38-22-28-4-1-3-27(15-28)21-37-19-25-11-7-23(8-12-25)17-33-31/h1-16H,17-22H2,(H,33,35)(H,34,36).
What are the key properties of 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione?
3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione has a molecular weight of 506.60 g/mol, XLogP of 5.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dioxa-18,26-diazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-19,25-dione is sourced from PubChem (CID 132513783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).