2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol

C21H21N3O2 — CID 11068010

IUPAC2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol
SMILESCN1c2ccccc2-c2nn(CCO)c3cc4c(c1c23)C=CC(C)(C)O4
InChIInChI=1S/C21H21N3O2/c1-21(2)9-8-14-17(26-21)12-16-18-19(22-24(16)10-11-25)13-6-4-5-7-15(13)23(3)20(14)18/h4-9,12,25H,10-11H2,1-3H3
InChIKeyTXNWERKKVIKYJO-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.96
Rot. Bonds2

About 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol

2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol (PubChem CID 11068010) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol.

Molecular Properties

Compound Name2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol
PubChem CID11068010
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol
SMILESCN1c2ccccc2-c2nn(CCO)c3cc4c(c1c23)C=CC(C)(C)O4
InChIInChI=1S/C21H21N3O2/c1-21(2)9-8-14-17(26-21)12-16-18-19(22-24(16)10-11-25)13-6-4-5-7-15(13)23(3)20(14)18/h4-9,12,25H,10-11H2,1-3H3
InChIKeyTXNWERKKVIKYJO-UHFFFAOYSA-N
XLogP3.96
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol?
The IUPAC name of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol (CID 11068010) is 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol.
What is the SMILES notation for 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol?
The canonical SMILES for 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol is CN1c2ccccc2-c2nn(CCO)c3cc4c(c1c23)C=CC(C)(C)O4.
What is the InChIKey of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol?
The InChIKey is TXNWERKKVIKYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2)9-8-14-17(26-21)12-16-18-19(22-24(16)10-11-25)13-6-4-5-7-15(13)23(3)20(14)18/h4-9,12,25H,10-11H2,1-3H3.
What are the key properties of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol?
2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol has a molecular weight of 347.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol is sourced from PubChem (CID 11068010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).