23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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

C39H36N4O4 — CID 58021830

IUPAC23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCN(Cc1cccc3ccccc13)CCn1cc2c2ccccc21
InChIInChI=1S/C39H36N4O4/c44-38-36-32-25-42(34-14-5-3-12-30(32)34)17-16-41(24-28-10-7-9-27-8-1-2-11-29(27)28)18-20-46-22-23-47-21-19-43-26-33(37(36)39(45)40-38)31-13-4-6-15-35(31)43/h1-15,25-26H,16-24H2,(H,40,44,45)
InChIKeyKBIYUKSRXPXOKA-UHFFFAOYSA-N
MW624.74 g/mol
LogP5.87
Rot. Bonds2

About 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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

23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 58021830) has the molecular formula C39H36N4O4 and a molecular weight of 624.74 g/mol. Its IUPAC name is 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 Name23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 CID58021830
Molecular FormulaC39H36N4O4
Molecular Weight624.74 g/mol
Exact Mass624.27
IUPAC Name23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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
SMILESO=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCN(Cc1cccc3ccccc13)CCn1cc2c2ccccc21
InChIInChI=1S/C39H36N4O4/c44-38-36-32-25-42(34-14-5-3-12-30(32)34)17-16-41(24-28-10-7-9-27-8-1-2-11-29(27)28)18-20-46-22-23-47-21-19-43-26-33(37(36)39(45)40-38)31-13-4-6-15-35(31)43/h1-15,25-26H,16-24H2,(H,40,44,45)
InChIKeyKBIYUKSRXPXOKA-UHFFFAOYSA-N
XLogP5.87
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 58021830) is 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCN(Cc1cccc3ccccc13)CCn1cc2c2ccccc21.
What is the InChIKey of 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 KBIYUKSRXPXOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O4/c44-38-36-32-25-42(34-14-5-3-12-30(32)34)17-16-41(24-28-10-7-9-27-8-1-2-11-29(27)28)18-20-46-22-23-47-21-19-43-26-33(37(36)39(45)40-38)31-13-4-6-15-35(31)43/h1-15,25-26H,16-24H2,(H,40,44,45).
What are the key properties of 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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?
23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 624.74 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(naphthalen-1-ylmethyl)-17,20-dioxa-4,14,23,26-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 58021830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).