2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid

C40H51N5O7 — CID 137126265

IUPAC2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1OCC1(C)O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(CC(=O)O)O1
InChIInChI=1S/C40H51N5O7/c1-23(2)28-19-29(31(46)20-32(28)50-22-39(5)51-34-18-26-17-33(38(26,3)4)40(34,52-39)21-35(47)48)36-42-43-37(49)45(36)27-6-7-30-25(16-27)11-15-44(30)14-10-24-8-12-41-13-9-24/h6-7,11,15-16,19-20,23-24,26,33-34,41,46H,8-10,12-14,17-18,21-22H2,1-5H3,(H,43,49)(H,47,48)/t26-,33-,34+,39?,40-/m1/s1
InChIKeyZWMBOWUKDFVBPN-HYOBEMNXSA-N
MW713.88 g/mol
LogP6.19
Rot. Bonds11

About 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid

2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid (PubChem CID 137126265) has the molecular formula C40H51N5O7 and a molecular weight of 713.88 g/mol. Its IUPAC name is 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid
PubChem CID137126265
Molecular FormulaC40H51N5O7
Molecular Weight713.88 g/mol
Exact Mass713.38
IUPAC Name2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1OCC1(C)O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(CC(=O)O)O1
InChIInChI=1S/C40H51N5O7/c1-23(2)28-19-29(31(46)20-32(28)50-22-39(5)51-34-18-26-17-33(38(26,3)4)40(34,52-39)21-35(47)48)36-42-43-37(49)45(36)27-6-7-30-25(16-27)11-15-44(30)14-10-24-8-12-41-13-9-24/h6-7,11,15-16,19-20,23-24,26,33-34,41,46H,8-10,12-14,17-18,21-22H2,1-5H3,(H,43,49)(H,47,48)/t26-,33-,34+,39?,40-/m1/s1
InChIKeyZWMBOWUKDFVBPN-HYOBEMNXSA-N
XLogP6.19
TPSA152.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid?
The IUPAC name of 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid (CID 137126265) is 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1OCC1(C)O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(CC(=O)O)O1.
What is the InChIKey of 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid?
The InChIKey is ZWMBOWUKDFVBPN-HYOBEMNXSA-N. The full InChI is InChI=1S/C40H51N5O7/c1-23(2)28-19-29(31(46)20-32(28)50-22-39(5)51-34-18-26-17-33(38(26,3)4)40(34,52-39)21-35(47)48)36-42-43-37(49)45(36)27-6-7-30-25(16-27)11-15-44(30)14-10-24-8-12-41-13-9-24/h6-7,11,15-16,19-20,23-24,26,33-34,41,46H,8-10,12-14,17-18,21-22H2,1-5H3,(H,43,49)(H,47,48)/t26-,33-,34+,39?,40-/m1/s1.
What are the key properties of 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid?
2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid has a molecular weight of 713.88 g/mol, XLogP of 6.19, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,8R)-4-[[5-hydroxy-4-[5-oxo-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenoxy]methyl]-4,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetic acid is sourced from PubChem (CID 137126265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).