2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C31H40N8O6 — CID 166965914

IUPAC2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cc(OCCN2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)C(O)C2)no1)N1CC[C@@H](O)C1
InChIInChI=1S/C31H40N8O6/c40-21-5-8-38(18-21)30(43)14-22-13-29(35-45-22)44-12-11-36-7-6-25(28(42)19-36)37-9-10-39-20(17-37)16-32-31-26(39)15-24(33-34-31)23-3-1-2-4-27(23)41/h1-4,13,15,20-21,25,28,40-42H,5-12,14,16-19H2,(H,32,34)/t20-,21+,25?,28?/m0/s1
InChIKeyIWPQNHOLAKATSE-ZFAPBZMSSA-N
MW620.71 g/mol
LogP0.40
Rot. Bonds8

About 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 166965914) has the molecular formula C31H40N8O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID166965914
Molecular FormulaC31H40N8O6
Molecular Weight620.71 g/mol
Exact Mass620.31
IUPAC Name2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cc(OCCN2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)C(O)C2)no1)N1CC[C@@H](O)C1
InChIInChI=1S/C31H40N8O6/c40-21-5-8-38(18-21)30(43)14-22-13-29(35-45-22)44-12-11-36-7-6-25(28(42)19-36)37-9-10-39-20(17-37)16-32-31-26(39)15-24(33-34-31)23-3-1-2-4-27(23)41/h1-4,13,15,20-21,25,28,40-42H,5-12,14,16-19H2,(H,32,34)/t20-,21+,25?,28?/m0/s1
InChIKeyIWPQNHOLAKATSE-ZFAPBZMSSA-N
XLogP0.40
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 166965914) is 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is O=C(Cc1cc(OCCN2CCC(N3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)C(O)C2)no1)N1CC[C@@H](O)C1.
What is the InChIKey of 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is IWPQNHOLAKATSE-ZFAPBZMSSA-N. The full InChI is InChI=1S/C31H40N8O6/c40-21-5-8-38(18-21)30(43)14-22-13-29(35-45-22)44-12-11-36-7-6-25(28(42)19-36)37-9-10-39-20(17-37)16-32-31-26(39)15-24(33-34-31)23-3-1-2-4-27(23)41/h1-4,13,15,20-21,25,28,40-42H,5-12,14,16-19H2,(H,32,34)/t20-,21+,25?,28?/m0/s1.
What are the key properties of 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 620.71 g/mol, XLogP of 0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-hydroxy-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]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166965914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).