2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol

C18H21N5O — CID 156562291

IUPAC2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
SMILESOc1ccccc1-c1cc2c(nn1)NCC1CC3(CCN21)CNC3
InChIInChI=1S/C18H21N5O/c24-16-4-2-1-3-13(16)14-7-15-17(22-21-14)20-9-12-8-18(10-19-11-18)5-6-23(12)15/h1-4,7,12,19,24H,5-6,8-11H2,(H,20,22)
InChIKeyITUGKIXNIHSRFY-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.83
Rot. Bonds1

About 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol

2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol (PubChem CID 156562291) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol.

Molecular Properties

Compound Name2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
PubChem CID156562291
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
SMILESOc1ccccc1-c1cc2c(nn1)NCC1CC3(CCN21)CNC3
InChIInChI=1S/C18H21N5O/c24-16-4-2-1-3-13(16)14-7-15-17(22-21-14)20-9-12-8-18(10-19-11-18)5-6-23(12)15/h1-4,7,12,19,24H,5-6,8-11H2,(H,20,22)
InChIKeyITUGKIXNIHSRFY-UHFFFAOYSA-N
XLogP1.83
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
12-(2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
CID 156562180
2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
CID 163294505
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
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
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
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-[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
[(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-[(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
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
2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 166459489

Frequently Asked Questions

What is the IUPAC name of 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol?
The IUPAC name of 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol (CID 156562291) is 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol.
What is the SMILES notation for 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol?
The canonical SMILES for 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol is Oc1ccccc1-c1cc2c(nn1)NCC1CC3(CCN21)CNC3.
What is the InChIKey of 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol?
The InChIKey is ITUGKIXNIHSRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c24-16-4-2-1-3-13(16)14-7-15-17(22-21-14)20-9-12-8-18(10-19-11-18)5-6-23(12)15/h1-4,7,12,19,24H,5-6,8-11H2,(H,20,22).
What are the key properties of 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol?
2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol has a molecular weight of 323.40 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol is sourced from PubChem (CID 156562291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).