2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol

C17H21N5O — CID 163294505

IUPAC2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
SMILESCCC1CN2c3cc(-c4ccccc4O)nnc3NCC2CN1
InChIInChI=1S/C17H21N5O/c1-2-11-10-22-12(8-18-11)9-19-17-15(22)7-14(20-21-17)13-5-3-4-6-16(13)23/h3-7,11-12,18,23H,2,8-10H2,1H3,(H,19,21)
InChIKeyMPZAIJZFTBHTHK-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.83
Rot. Bonds2

About 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol

2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol (PubChem CID 163294505) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol.

Molecular Properties

Compound Name2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
PubChem CID163294505
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
SMILESCCC1CN2c3cc(-c4ccccc4O)nnc3NCC2CN1
InChIInChI=1S/C17H21N5O/c1-2-11-10-22-12(8-18-11)9-19-17-15(22)7-14(20-21-17)13-5-3-4-6-16(13)23/h3-7,11-12,18,23H,2,8-10H2,1H3,(H,19,21)
InChIKeyMPZAIJZFTBHTHK-UHFFFAOYSA-N
XLogP1.83
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(10S)-12-[3-(ethylamino)propyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 170613107
12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
CID 156562180
2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284571
2-[12-[2-(1,3-dioxolan-2-yl)ethyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 162711849
2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
CID 156562291
2-[(10S)-12-[(3-methylpiperidin-4-yl)methyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167401087
(4-aminopiperidin-1-yl)-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294398
4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 167063587
1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294565
2-chloro-6-[(10R)-12-propan-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 168785764
[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[(3S)-piperidin-3-yl]methanone
CID 166459952
2-[12-(5-piperidin-4-ylpyrimidin-2-yl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 170613706

Frequently Asked Questions

What is the IUPAC name of 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol?
The IUPAC name of 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol (CID 163294505) is 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol.
What is the SMILES notation for 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol?
The canonical SMILES for 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol is CCC1CN2c3cc(-c4ccccc4O)nnc3NCC2CN1.
What is the InChIKey of 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol?
The InChIKey is MPZAIJZFTBHTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-11-10-22-12(8-18-11)9-19-17-15(22)7-14(20-21-17)13-5-3-4-6-16(13)23/h3-7,11-12,18,23H,2,8-10H2,1H3,(H,19,21).
What are the key properties of 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol?
2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol has a molecular weight of 311.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol is sourced from PubChem (CID 163294505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).