20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione

C29H30N4O4 — CID 10117705

IUPAC20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
SMILESCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIInChI=1S/C29H30N4O4/c1-31-10-14-36-16-12-32-18-22(20-6-2-4-8-24(20)32)26-27(29(35)30-28(26)34)23-19-33(13-17-37-15-11-31)25-9-5-3-7-21(23)25/h2-9,18-19H,10-17H2,1H3,(H,30,34,35)
InChIKeyJISUVVYQUNDVBH-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.14
Rot. Bonds

About 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione

20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione (PubChem CID 10117705) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione.

Molecular Properties

Compound Name20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
PubChem CID10117705
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
SMILESCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIInChI=1S/C29H30N4O4/c1-31-10-14-36-16-12-32-18-22(20-6-2-4-8-24(20)32)26-27(29(35)30-28(26)34)23-19-33(13-17-37-15-11-31)25-9-5-3-7-21(23)25/h2-9,18-19H,10-17H2,1H3,(H,30,34,35)
InChIKeyJISUVVYQUNDVBH-UHFFFAOYSA-N
XLogP3.14
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
The IUPAC name of 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione (CID 10117705) is 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione.
What is the SMILES notation for 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
The canonical SMILES for 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione is CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1.
What is the InChIKey of 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
The InChIKey is JISUVVYQUNDVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-31-10-14-36-16-12-32-18-22(20-6-2-4-8-24(20)32)26-27(29(35)30-28(26)34)23-19-33(13-17-37-15-11-31)25-9-5-3-7-21(23)25/h2-9,18-19H,10-17H2,1H3,(H,30,34,35).
What are the key properties of 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione?
20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione has a molecular weight of 498.58 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-17,23-dioxa-4,14,20,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione is sourced from PubChem (CID 10117705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).