6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one

C20H17N5O3 — CID 136966790

IUPAC6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one
SMILESCc1ccc(O)cc1-n1nc2c3c([nH]c(=O)c2c1N)COc1c(N)cccc1-3
InChIInChI=1S/C20H17N5O3/c1-9-5-6-10(26)7-14(9)25-19(22)16-17(24-25)15-11-3-2-4-12(21)18(11)28-8-13(15)23-20(16)27/h2-7,26H,8,21-22H2,1H3,(H,23,27)
InChIKeyBHJUWPXVOZXFTK-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.45
Rot. Bonds1

About 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one

6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one (PubChem CID 136966790) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one.

Molecular Properties

Compound Name6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one
PubChem CID136966790
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one
SMILESCc1ccc(O)cc1-n1nc2c3c([nH]c(=O)c2c1N)COc1c(N)cccc1-3
InChIInChI=1S/C20H17N5O3/c1-9-5-6-10(26)7-14(9)25-19(22)16-17(24-25)15-11-3-2-4-12(21)18(11)28-8-13(15)23-20(16)27/h2-7,26H,8,21-22H2,1H3,(H,23,27)
InChIKeyBHJUWPXVOZXFTK-UHFFFAOYSA-N
XLogP2.45
TPSA132.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one 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 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one?
The IUPAC name of 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one (CID 136966790) is 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one.
What is the SMILES notation for 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one?
The canonical SMILES for 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one is Cc1ccc(O)cc1-n1nc2c3c([nH]c(=O)c2c1N)COc1c(N)cccc1-3.
What is the InChIKey of 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one?
The InChIKey is BHJUWPXVOZXFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-9-5-6-10(26)7-14(9)25-19(22)16-17(24-25)15-11-3-2-4-12(21)18(11)28-8-13(15)23-20(16)27/h2-7,26H,8,21-22H2,1H3,(H,23,27).
What are the key properties of 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one?
6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one has a molecular weight of 375.39 g/mol, XLogP of 2.45, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-diamino-15-(5-hydroxy-2-methylphenyl)-8-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-12-one is sourced from PubChem (CID 136966790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).