17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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

C29H31N5O3 — CID 16667291

IUPAC17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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
SMILESCN1CCOCCNCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIInChI=1S/C29H31N5O3/c1-32-13-14-34-19-23(21-7-3-5-9-25(21)34)27-26(28(35)31-29(27)36)22-18-33(24-8-4-2-6-20(22)24)12-10-30-11-16-37-17-15-32/h2-9,18-19,30H,10-17H2,1H3,(H,31,35,36)
InChIKeyPEPHWTVWPXREAM-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.71
Rot. Bonds

About 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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

17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 16667291) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 Name17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 CID16667291
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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
SMILESCN1CCOCCNCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIInChI=1S/C29H31N5O3/c1-32-13-14-34-19-23(21-7-3-5-9-25(21)34)27-26(28(35)31-29(27)36)22-18-33(24-8-4-2-6-20(22)24)12-10-30-11-16-37-17-15-32/h2-9,18-19,30H,10-17H2,1H3,(H,31,35,36)
InChIKeyPEPHWTVWPXREAM-UHFFFAOYSA-N
XLogP2.71
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 16667291) is 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 CN1CCOCCNCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1.
What is the InChIKey of 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 PEPHWTVWPXREAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-32-13-14-34-19-23(21-7-3-5-9-25(21)34)27-26(28(35)31-29(27)36)22-18-33(24-8-4-2-6-20(22)24)12-10-30-11-16-37-17-15-32/h2-9,18-19,30H,10-17H2,1H3,(H,31,35,36).
What are the key properties of 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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?
17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 497.60 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-20-oxa-4,14,17,23,26-pentazahexacyclo[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 16667291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).