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

C20H25N5O3 — CID 162711849

IUPAC2-[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
SMILESOc1ccccc1-c1cc2c(nn1)NCC1CN(CCC3OCCO3)CCN21
InChIInChI=1S/C20H25N5O3/c26-18-4-2-1-3-15(18)16-11-17-20(23-22-16)21-12-14-13-24(7-8-25(14)17)6-5-19-27-9-10-28-19/h1-4,11,14,19,26H,5-10,12-13H2,(H,21,23)
InChIKeyULZPKEIXDPUHFA-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.53
Rot. Bonds4

About 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

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 (PubChem CID 162711849) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162711849
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[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
SMILESOc1ccccc1-c1cc2c(nn1)NCC1CN(CCC3OCCO3)CCN21
InChIInChI=1S/C20H25N5O3/c26-18-4-2-1-3-15(18)16-11-17-20(23-22-16)21-12-14-13-24(7-8-25(14)17)6-5-19-27-9-10-28-19/h1-4,11,14,19,26H,5-10,12-13H2,(H,21,23)
InChIKeyULZPKEIXDPUHFA-UHFFFAOYSA-N
XLogP1.53
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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-[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
(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
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
2-(13-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)phenol
CID 163294505
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-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
CID 156562291
[(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-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284599
2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 163294523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1ccccc1-c1cc2c(nn1)NCC1CN(CCC3OCCO3)CCN21.
What is the InChIKey of 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?
The InChIKey is ULZPKEIXDPUHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-18-4-2-1-3-15(18)16-11-17-20(23-22-16)21-12-14-13-24(7-8-25(14)17)6-5-19-27-9-10-28-19/h1-4,11,14,19,26H,5-10,12-13H2,(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 383.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162711849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).