7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

C20H17N3O3 — CID 24861912

IUPAC7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESCC(O)c1cncc2c(=O)n3c(cc12)-c1[nH]c2ccc(O)cc2c1CC3
InChIInChI=1S/C20H17N3O3/c1-10(24)15-8-21-9-16-13(15)7-18-19-12(4-5-23(18)20(16)26)14-6-11(25)2-3-17(14)22-19/h2-3,6-10,22,24-25H,4-5H2,1H3
InChIKeyPUVMSXKEPGXEHQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.86
Rot. Bonds1

About 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (PubChem CID 24861912) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.

Molecular Properties

Compound Name7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
PubChem CID24861912
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESCC(O)c1cncc2c(=O)n3c(cc12)-c1[nH]c2ccc(O)cc2c1CC3
InChIInChI=1S/C20H17N3O3/c1-10(24)15-8-21-9-16-13(15)7-18-19-12(4-5-23(18)20(16)26)14-6-11(25)2-3-17(14)22-19/h2-3,6-10,22,24-25H,4-5H2,1H3
InChIKeyPUVMSXKEPGXEHQ-UHFFFAOYSA-N
XLogP2.86
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The IUPAC name of 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (CID 24861912) is 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.
What is the SMILES notation for 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The canonical SMILES for 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is CC(O)c1cncc2c(=O)n3c(cc12)-c1[nH]c2ccc(O)cc2c1CC3.
What is the InChIKey of 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The InChIKey is PUVMSXKEPGXEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-10(24)15-8-21-9-16-13(15)7-18-19-12(4-5-23(18)20(16)26)14-6-11(25)2-3-17(14)22-19/h2-3,6-10,22,24-25H,4-5H2,1H3.
What are the key properties of 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one has a molecular weight of 347.37 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is sourced from PubChem (CID 24861912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).