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

C21H27N7O2 — CID 167063587

IUPAC4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
SMILESO=C(NC1CCNCC1)N1CCN2c3cc(-c4ccccc4O)nnc3NCC2C1
InChIInChI=1S/C21H27N7O2/c29-19-4-2-1-3-16(19)17-11-18-20(26-25-17)23-12-15-13-27(9-10-28(15)18)21(30)24-14-5-7-22-8-6-14/h1-4,11,14-15,22,29H,5-10,12-13H2,(H,23,26)(H,24,30)
InChIKeyTZBBMPXOCJGFAS-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.23
Rot. Bonds2

About 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

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 (PubChem CID 167063587) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
PubChem CID167063587
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
SMILESO=C(NC1CCNCC1)N1CCN2c3cc(-c4ccccc4O)nnc3NCC2C1
InChIInChI=1S/C21H27N7O2/c29-19-4-2-1-3-16(19)17-11-18-20(26-25-17)23-12-15-13-27(9-10-28(15)18)21(30)24-14-5-7-22-8-6-14/h1-4,11,14-15,22,29H,5-10,12-13H2,(H,23,26)(H,24,30)
InChIKeyTZBBMPXOCJGFAS-UHFFFAOYSA-N
XLogP1.23
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
[(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
(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-[(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
N-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 167401103
(10S)-N-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 163294020
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
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
[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
CID 170336776
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CCNCC1)N1CCN2c3cc(-c4ccccc4O)nnc3NCC2C1.
What is the InChIKey of 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?
The InChIKey is TZBBMPXOCJGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c29-19-4-2-1-3-16(19)17-11-18-20(26-25-17)23-12-15-13-27(9-10-28(15)18)21(30)24-14-5-7-22-8-6-14/h1-4,11,14-15,22,29H,5-10,12-13H2,(H,23,26)(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 409.49 g/mol, XLogP of 1.23, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167063587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).