13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione

C25H18N2O5 — CID 11166203

IUPAC13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione
SMILESO=C1c2c(c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc23)C(=O)N1C(CO)CO
InChIInChI=1S/C25H18N2O5/c28-10-14(11-29)27-24(31)21-16-7-12-3-1-2-4-13(12)8-17(16)23-20(22(21)25(27)32)18-9-15(30)5-6-19(18)26-23/h1-9,14,26,28-30H,10-11H2
InChIKeyQGWMGHDTNQQMKH-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.28
Rot. Bonds3

About 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione

13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione (PubChem CID 11166203) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione.

Molecular Properties

Compound Name13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione
PubChem CID11166203
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione
SMILESO=C1c2c(c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc23)C(=O)N1C(CO)CO
InChIInChI=1S/C25H18N2O5/c28-10-14(11-29)27-24(31)21-16-7-12-3-1-2-4-13(12)8-17(16)23-20(22(21)25(27)32)18-9-15(30)5-6-19(18)26-23/h1-9,14,26,28-30H,10-11H2
InChIKeyQGWMGHDTNQQMKH-UHFFFAOYSA-N
XLogP3.28
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione?
The IUPAC name of 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione (CID 11166203) is 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione.
What is the SMILES notation for 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione?
The canonical SMILES for 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione is O=C1c2c(c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc23)C(=O)N1C(CO)CO.
What is the InChIKey of 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione?
The InChIKey is QGWMGHDTNQQMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c28-10-14(11-29)27-24(31)21-16-7-12-3-1-2-4-13(12)8-17(16)23-20(22(21)25(27)32)18-9-15(30)5-6-19(18)26-23/h1-9,14,26,28-30H,10-11H2.
What are the key properties of 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione?
13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione has a molecular weight of 426.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,3-dihydroxypropan-2-yl)-7-hydroxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4(9),5,7,11(15),16,18,20,22-decaene-12,14-dione is sourced from PubChem (CID 11166203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).