20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione

C28H30N6O5 — CID 23529143

IUPAC20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCN(CCO)CCOCCn1cc2c2cccnc21
InChIInChI=1S/C28H30N6O5/c35-12-7-32-8-13-38-15-10-33-17-21(19-3-1-5-29-25(19)33)23-24(28(37)31-27(23)36)22-18-34(11-16-39-14-9-32)26-20(22)4-2-6-30-26/h1-6,17-18,35H,7-16H2,(H,31,36,37)
InChIKeyAUNQPXLKLBUVNH-UHFFFAOYSA-N
MW530.59 g/mol
LogP1.29
Rot. Bonds2

About 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione

20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione (PubChem CID 23529143) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione.

Molecular Properties

Compound Name20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
PubChem CID23529143
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCN(CCO)CCOCCn1cc2c2cccnc21
InChIInChI=1S/C28H30N6O5/c35-12-7-32-8-13-38-15-10-33-17-21(19-3-1-5-29-25(19)33)23-24(28(37)31-27(23)36)22-18-34(11-16-39-14-9-32)26-20(22)4-2-6-30-26/h1-6,17-18,35H,7-16H2,(H,31,36,37)
InChIKeyAUNQPXLKLBUVNH-UHFFFAOYSA-N
XLogP1.29
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
The IUPAC name of 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione (CID 23529143) is 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione.
What is the SMILES notation for 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
The canonical SMILES for 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCN(CCO)CCOCCn1cc2c2cccnc21.
What is the InChIKey of 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
The InChIKey is AUNQPXLKLBUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c35-12-7-32-8-13-38-15-10-33-17-21(19-3-1-5-29-25(19)33)23-24(28(37)31-27(23)36)22-18-34(11-16-39-14-9-32)26-20(22)4-2-6-30-26/h1-6,17-18,35H,7-16H2,(H,31,36,37).
What are the key properties of 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione?
20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione has a molecular weight of 530.59 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione is sourced from PubChem (CID 23529143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).