(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone

C25H18N2O6 — CID 101483315

IUPAC(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
SMILESO=C1C2C3C(=O)N1CCCN1C(=O)C4C(C1=O)[C@H]1O[C@@H]4c4ccc5c6c(ccc5c41)[C@H]2O[C@@H]63
InChIInChI=1S/C25H18N2O6/c28-22-14-17-21-13-9-3-5-11-12(8(9)2-4-10(13)18(14)32-21)20-16-15(19(11)33-20)23(29)27(24(16)30)7-1-6-26(22)25(17)31/h2-5,14-21H,1,6-7H2/t14?,15?,16?,17?,18-,19-,20+,21+/m1/s1
InChIKeyXNCSLDZTPUSQFM-VMFJHSMZSA-N
MW442.43 g/mol
LogP1.70
Rot. Bonds

About (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone

(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone (PubChem CID 101483315) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone.

Molecular Properties

Compound Name(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
PubChem CID101483315
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
SMILESO=C1C2C3C(=O)N1CCCN1C(=O)C4C(C1=O)[C@H]1O[C@@H]4c4ccc5c6c(ccc5c41)[C@H]2O[C@@H]63
InChIInChI=1S/C25H18N2O6/c28-22-14-17-21-13-9-3-5-11-12(8(9)2-4-10(13)18(14)32-21)20-16-15(19(11)33-20)23(29)27(24(16)30)7-1-6-26(22)25(17)31/h2-5,14-21H,1,6-7H2/t14?,15?,16?,17?,18-,19-,20+,21+/m1/s1
InChIKeyXNCSLDZTPUSQFM-VMFJHSMZSA-N
XLogP1.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
The IUPAC name of (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone (CID 101483315) is (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone.
What is the SMILES notation for (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
The canonical SMILES for (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone is O=C1C2C3C(=O)N1CCCN1C(=O)C4C(C1=O)[C@H]1O[C@@H]4c4ccc5c6c(ccc5c41)[C@H]2O[C@@H]63.
What is the InChIKey of (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
The InChIKey is XNCSLDZTPUSQFM-VMFJHSMZSA-N. The full InChI is InChI=1S/C25H18N2O6/c28-22-14-17-21-13-9-3-5-11-12(8(9)2-4-10(13)18(14)32-21)20-16-15(19(11)33-20)23(29)27(24(16)30)7-1-6-26(22)25(17)31/h2-5,14-21H,1,6-7H2/t14?,15?,16?,17?,18-,19-,20+,21+/m1/s1.
What are the key properties of (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone?
(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone has a molecular weight of 442.43 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone is sourced from PubChem (CID 101483315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).