2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol

C17H22BrN5O — CID 59020404

IUPAC2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
SMILESOCCN1CCCCCNc2nc(ncc2Br)Nc2cccc1c2
InChIInChI=1S/C17H22BrN5O/c18-15-12-20-17-21-13-5-4-6-14(11-13)23(9-10-24)8-3-1-2-7-19-16(15)22-17/h4-6,11-12,24H,1-3,7-10H2,(H2,19,20,21,22)
InChIKeyXTFLMKYLGQQMKS-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.38
Rot. Bonds2

About 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol

2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol (PubChem CID 59020404) has the molecular formula C17H22BrN5O and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol.

Molecular Properties

Compound Name2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
PubChem CID59020404
Molecular FormulaC17H22BrN5O
Molecular Weight392.30 g/mol
Exact Mass391.10
IUPAC Name2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
SMILESOCCN1CCCCCNc2nc(ncc2Br)Nc2cccc1c2
InChIInChI=1S/C17H22BrN5O/c18-15-12-20-17-21-13-5-4-6-14(11-13)23(9-10-24)8-3-1-2-7-19-16(15)22-17/h4-6,11-12,24H,1-3,7-10H2,(H2,19,20,21,22)
InChIKeyXTFLMKYLGQQMKS-UHFFFAOYSA-N
XLogP3.38
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol 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 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol?
The IUPAC name of 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol (CID 59020404) is 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol.
What is the SMILES notation for 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol?
The canonical SMILES for 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol is OCCN1CCCCCNc2nc(ncc2Br)Nc2cccc1c2.
What is the InChIKey of 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol?
The InChIKey is XTFLMKYLGQQMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O/c18-15-12-20-17-21-13-5-4-6-14(11-13)23(9-10-24)8-3-1-2-7-19-16(15)22-17/h4-6,11-12,24H,1-3,7-10H2,(H2,19,20,21,22).
What are the key properties of 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol?
2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol has a molecular weight of 392.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol is sourced from PubChem (CID 59020404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).