4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H62N10O6S — CID 177324273

About 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177324273) has the molecular formula C49H62N10O6S and a molecular weight of 919.17 g/mol. Its IUPAC name is 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177324273
• Molecular Formula: C49H62N10O6S
• Molecular Weight: 919.17 g/mol
• Exact Mass: 918.46
• IUPAC Name: 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(c2cc(OCCN3CCC(CN4CCN5c6cc(-c7ccccc7O)nnc6N(C)CC5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C49H62N10O6S/c1-30(2)45(49(63)59-28-37(60)22-41(59)48(62)51-31(3)34-10-12-35(13-11-34)46-32(4)50-29-66-46)43-24-44(54-65-43)64-21-20-56-16-14-33(15-17-56)25-57-18-19-58-36(27-57)26-55(5)47-40(58)23-39(52-53-47)38-8-6-7-9-42(38)61/h6-13,23-24,29-31,33,36-37,41,45,60-61H,14-22,25-28H2,1-5H3,(H,51,62)
• InChIKey: SZQKCXGCRSWDTR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.17
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177324273) is 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(c2cc(OCCN3CCC(CN4CCN5c6cc(-c7ccccc7O)nnc6N(C)CC5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SZQKCXGCRSWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N10O6S/c1-30(2)45(49(63)59-28-37(60)22-41(59)48(62)51-31(3)34-10-12-35(13-11-34)46-32(4)50-29-66-46)43-24-44(54-65-43)64-21-20-56-16-14-33(15-17-56)25-57-18-19-58-36(27-57)26-55(5)47-40(58)23-39(52-53-47)38-8-6-7-9-42(38)61/h6-13,23-24,29-31,33,36-37,41,45,60-61H,14-22,25-28H2,1-5H3,(H,51,62).

What are the key properties of 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 919.17 g/mol, XLogP of 5.58, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-methyl-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]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177324273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).