2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol

C23H22N6O — CID 123768390

IUPAC2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol
SMILESOCCN(Cc1ccccc1)c1ncc2c(n1)N(c1ccccc1)Cc1cn[nH]c1-2
InChIInChI=1S/C23H22N6O/c30-12-11-28(15-17-7-3-1-4-8-17)23-24-14-20-21-18(13-25-27-21)16-29(22(20)26-23)19-9-5-2-6-10-19/h1-10,13-14,30H,11-12,15-16H2,(H,25,27)
InChIKeyHKHMBIKBIMZULC-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.52
Rot. Bonds6

About 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol

2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol (PubChem CID 123768390) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol
PubChem CID123768390
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol
SMILESOCCN(Cc1ccccc1)c1ncc2c(n1)N(c1ccccc1)Cc1cn[nH]c1-2
InChIInChI=1S/C23H22N6O/c30-12-11-28(15-17-7-3-1-4-8-17)23-24-14-20-21-18(13-25-27-21)16-29(22(20)26-23)19-9-5-2-6-10-19/h1-10,13-14,30H,11-12,15-16H2,(H,25,27)
InChIKeyHKHMBIKBIMZULC-UHFFFAOYSA-N
XLogP3.52
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol?
The IUPAC name of 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol (CID 123768390) is 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol.
What is the SMILES notation for 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol?
The canonical SMILES for 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol is OCCN(Cc1ccccc1)c1ncc2c(n1)N(c1ccccc1)Cc1cn[nH]c1-2.
What is the InChIKey of 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol?
The InChIKey is HKHMBIKBIMZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c30-12-11-28(15-17-7-3-1-4-8-17)23-24-14-20-21-18(13-25-27-21)16-29(22(20)26-23)19-9-5-2-6-10-19/h1-10,13-14,30H,11-12,15-16H2,(H,25,27).
What are the key properties of 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol?
2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol has a molecular weight of 398.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol is sourced from PubChem (CID 123768390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).