[(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

C21H26N6O2 — CID 166459952

IUPAC[(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
SMILESO=C([C@H]1CCCNC1)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
InChIInChI=1S/C21H26N6O2/c28-19-6-2-1-5-16(19)17-10-18-20(25-24-17)23-12-15-13-26(8-9-27(15)18)21(29)14-4-3-7-22-11-14/h1-2,5-6,10,14-15,22,28H,3-4,7-9,11-13H2,(H,23,25)/t14-,15-/m0/s1
InChIKeyGTXGUEQYZHFTJX-GJZGRUSLSA-N
MW394.48 g/mol
LogP1.29
Rot. Bonds2

About [(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

[(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 (PubChem CID 166459952) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166459952
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[(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
SMILESO=C([C@H]1CCCNC1)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
InChIInChI=1S/C21H26N6O2/c28-19-6-2-1-5-16(19)17-10-18-20(25-24-17)23-12-15-13-26(8-9-27(15)18)21(29)14-4-3-7-22-11-14/h1-2,5-6,10,14-15,22,28H,3-4,7-9,11-13H2,(H,23,25)/t14-,15-/m0/s1
InChIKeyGTXGUEQYZHFTJX-GJZGRUSLSA-N
XLogP1.29
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C([C@H]1CCCNC1)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is GTXGUEQYZHFTJX-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-19-6-2-1-5-16(19)17-10-18-20(25-24-17)23-12-15-13-26(8-9-27(15)18)21(29)14-4-3-7-22-11-14/h1-2,5-6,10,14-15,22,28H,3-4,7-9,11-13H2,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 394.48 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166459952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).