23-(furan-2-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

C33H32N4O5 — CID 58021836

IUPAC23-(furan-2-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(Cc1ccco1)CCn1cc2c2ccccc21
InChIInChI=1S/C33H32N4O5/c38-32-30-26-21-36(28-9-3-1-7-24(26)28)12-11-35(20-23-6-5-15-42-23)13-16-40-18-19-41-17-14-37-22-27(31(30)33(39)34-32)25-8-2-4-10-29(25)37/h1-10,15,21-22H,11-14,16-20H2,(H,34,38,39)
InChIKeyCLYOTMAKILCBND-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.31
Rot. Bonds2

About 23-(furan-2-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-(furan-2-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 58021836) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is 23-(furan-2-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-(furan-2-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 CID58021836
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name23-(furan-2-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(Cc1ccco1)CCn1cc2c2ccccc21
InChIInChI=1S/C33H32N4O5/c38-32-30-26-21-36(28-9-3-1-7-24(26)28)12-11-35(20-23-6-5-15-42-23)13-16-40-18-19-41-17-14-37-22-27(31(30)33(39)34-32)25-8-2-4-10-29(25)37/h1-10,15,21-22H,11-14,16-20H2,(H,34,38,39)
InChIKeyCLYOTMAKILCBND-UHFFFAOYSA-N
XLogP4.31
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 23-(furan-2-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-(furan-2-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-(furan-2-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 58021836) is 23-(furan-2-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-(furan-2-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-(furan-2-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(Cc1ccco1)CCn1cc2c2ccccc21.
What is the InChIKey of 23-(furan-2-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 CLYOTMAKILCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5/c38-32-30-26-21-36(28-9-3-1-7-24(26)28)12-11-35(20-23-6-5-15-42-23)13-16-40-18-19-41-17-14-37-22-27(31(30)33(39)34-32)25-8-2-4-10-29(25)37/h1-10,15,21-22H,11-14,16-20H2,(H,34,38,39).
What are the key properties of 23-(furan-2-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-(furan-2-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 564.64 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(furan-2-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 58021836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).