5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide

C41H49N5O7 — CID 136969669

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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@]34OC(C)(C)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1
InChIInChI=1S/C41H49N5O7/c1-8-42-38(50)36-45-44-35(30-21-29(23(2)3)31(47)22-32(30)48)46(36)26-11-15-28(16-12-26)51-27-13-9-24(10-14-27)37(49)43-18-17-41-33-19-25(39(33,4)5)20-34(41)52-40(6,7)53-41/h9-16,21-23,25,33-34,47-48H,8,17-20H2,1-7H3,(H,42,50)(H,43,49)/t25-,33-,34-,41+/m0/s1
InChIKeyFIOZVMUPMZMMEM-SSSOVSJXSA-N
MW723.87 g/mol
LogP7.09
Rot. Bonds11

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 136969669) has the molecular formula C41H49N5O7 and a molecular weight of 723.87 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID136969669
Molecular FormulaC41H49N5O7
Molecular Weight723.87 g/mol
Exact Mass723.36
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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@]34OC(C)(C)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1
InChIInChI=1S/C41H49N5O7/c1-8-42-38(50)36-45-44-35(30-21-29(23(2)3)31(47)22-32(30)48)46(36)26-11-15-28(16-12-26)51-27-13-9-24(10-14-27)37(49)43-18-17-41-33-19-25(39(33,4)5)20-34(41)52-40(6,7)53-41/h9-16,21-23,25,33-34,47-48H,8,17-20H2,1-7H3,(H,42,50)(H,43,49)/t25-,33-,34-,41+/m0/s1
InChIKeyFIOZVMUPMZMMEM-SSSOVSJXSA-N
XLogP7.09
TPSA157.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide (CID 136969669) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-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@]34OC(C)(C)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FIOZVMUPMZMMEM-SSSOVSJXSA-N. The full InChI is InChI=1S/C41H49N5O7/c1-8-42-38(50)36-45-44-35(30-21-29(23(2)3)31(47)22-32(30)48)46(36)26-11-15-28(16-12-26)51-27-13-9-24(10-14-27)37(49)43-18-17-41-33-19-25(39(33,4)5)20-34(41)52-40(6,7)53-41/h9-16,21-23,25,33-34,47-48H,8,17-20H2,1-7H3,(H,42,50)(H,43,49)/t25-,33-,34-,41+/m0/s1.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-[2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 723.87 g/mol, XLogP of 7.09, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethylcarbamoyl]phenoxy]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136969669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).