5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide

C41H51N5O6 — CID 136969873

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@H]3C4C(C)(C)O[C@H]3C[C@H](C)C4(C)C)cc2)cc1
InChIInChI=1S/C41H51N5O6/c1-9-42-39(50)37-45-44-36(31-21-30(23(2)3)32(47)22-33(31)48)46(37)26-12-16-28(17-13-26)51-27-14-10-25(11-15-27)38(49)43-19-18-29-34-20-24(4)40(5,6)35(29)41(7,8)52-34/h10-17,21-24,29,34-35,47-48H,9,18-20H2,1-8H3,(H,42,50)(H,43,49)/t24-,29+,34-,35?/m0/s1
InChIKeyUWJSMUISJDUNGU-SQMGRVSHSA-N
MW709.89 g/mol
LogP7.61
Rot. Bonds11

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 136969873) has the molecular formula C41H51N5O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID136969873
Molecular FormulaC41H51N5O6
Molecular Weight709.89 g/mol
Exact Mass709.38
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@H]3C4C(C)(C)O[C@H]3C[C@H](C)C4(C)C)cc2)cc1
InChIInChI=1S/C41H51N5O6/c1-9-42-39(50)37-45-44-36(31-21-30(23(2)3)32(47)22-33(31)48)46(37)26-12-16-28(17-13-26)51-27-14-10-25(11-15-27)38(49)43-19-18-29-34-20-24(4)40(5,6)35(29)41(7,8)52-34/h10-17,21-24,29,34-35,47-48H,9,18-20H2,1-8H3,(H,42,50)(H,43,49)/t24-,29+,34-,35?/m0/s1
InChIKeyUWJSMUISJDUNGU-SQMGRVSHSA-N
XLogP7.61
TPSA147.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide (CID 136969873) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@H]3C4C(C)(C)O[C@H]3C[C@H](C)C4(C)C)cc2)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UWJSMUISJDUNGU-SQMGRVSHSA-N. The full InChI is InChI=1S/C41H51N5O6/c1-9-42-39(50)37-45-44-36(31-21-30(23(2)3)32(47)22-33(31)48)46(37)26-12-16-28(17-13-26)51-27-14-10-25(11-15-27)38(49)43-19-18-29-34-20-24(4)40(5,6)35(29)41(7,8)52-34/h10-17,21-24,29,34-35,47-48H,9,18-20H2,1-8H3,(H,42,50)(H,43,49)/t24-,29+,34-,35?/m0/s1.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 709.89 g/mol, XLogP of 7.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(3S,5S,8S)-2,2,3,7,7-pentamethyl-6-oxabicyclo[3.2.1]octan-8-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136969873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).