(2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one

C38H52N8O5 — CID 177324295

About (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one

(2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 177324295) has the molecular formula C38H52N8O5 and a molecular weight of 700.89 g/mol. Its IUPAC name is (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
• PubChem CID: 177324295
• Molecular Formula: C38H52N8O5
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.41
• IUPAC Name: (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
• SMILES: C=C(C)N1CC2CN(CC3CCN(CCOc4cc([C@H](C(=O)N5CCC(O)C5)C(C)C)on4)CC3)CCN2c2cc(-c3ccccc3O)nnc21
• InChI: InChI=1S/C38H52N8O5/c1-25(2)36(38(49)44-14-11-29(47)24-44)34-20-35(41-51-34)50-18-17-42-12-9-27(10-13-42)21-43-15-16-45-28(22-43)23-46(26(3)4)37-32(45)19-31(39-40-37)30-7-5-6-8-33(30)48/h5-8,19-20,25,27-29,36,47-48H,3,9-18,21-24H2,1-2,4H3/t28?,29?,36-/m1/s1
• InChIKey: JWCUABZZSJXVIV-PYZWTGADSA-N
• XLogP: 3.81
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?

The IUPAC name of (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one (CID 177324295) is (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one.

What is the SMILES notation for (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?

The canonical SMILES for (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one is C=C(C)N1CC2CN(CC3CCN(CCOc4cc([C@H](C(=O)N5CCC(O)C5)C(C)C)on4)CC3)CCN2c2cc(-c3ccccc3O)nnc21.

What is the InChIKey of (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?

The InChIKey is JWCUABZZSJXVIV-PYZWTGADSA-N. The full InChI is InChI=1S/C38H52N8O5/c1-25(2)36(38(49)44-14-11-29(47)24-44)34-20-35(41-51-34)50-18-17-42-12-9-27(10-13-42)21-43-15-16-45-28(22-43)23-46(26(3)4)37-32(45)19-31(39-40-37)30-7-5-6-8-33(30)48/h5-8,19-20,25,27-29,36,47-48H,3,9-18,21-24H2,1-2,4H3/t28?,29?,36-/m1/s1.

What are the key properties of (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?

(2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 700.89 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 177324295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).