6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C21H21N3O6 — CID 118199009

IUPAC6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(O)CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(C)(C)CO)C3=O
InChIInChI=1S/C21H21N3O6/c1-10(26)8-22-24-19(29)13-6-4-11-15-12(5-7-14(16(13)15)20(24)30)18(28)23(17(11)27)21(2,3)9-25/h4-7,10,22,25-26H,8-9H2,1-3H3
InChIKeyVWUQAISGZKOCTF-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.69
Rot. Bonds5

About 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 118199009) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID118199009
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(O)CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(C)(C)CO)C3=O
InChIInChI=1S/C21H21N3O6/c1-10(26)8-22-24-19(29)13-6-4-11-15-12(5-7-14(16(13)15)20(24)30)18(28)23(17(11)27)21(2,3)9-25/h4-7,10,22,25-26H,8-9H2,1-3H3
InChIKeyVWUQAISGZKOCTF-UHFFFAOYSA-N
XLogP0.69
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-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 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 118199009) is 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(O)CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C(C)(C)CO)C3=O.
What is the InChIKey of 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is VWUQAISGZKOCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-10(26)8-22-24-19(29)13-6-4-11-15-12(5-7-14(16(13)15)20(24)30)18(28)23(17(11)27)21(2,3)9-25/h4-7,10,22,25-26H,8-9H2,1-3H3.
What are the key properties of 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 411.41 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-2-methylpropan-2-yl)-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 118199009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).