4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid

C26H30N2O4 — CID 172515527

IUPAC4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(C)c2[nH]ccc2c1CN1CC[C@]2(CCCO2)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H30N2O4/c1-17-14-23(31-2)21(20-8-11-27-24(17)20)16-28-12-10-26(9-3-13-32-26)15-22(28)18-4-6-19(7-5-18)25(29)30/h4-8,11,14,22,27H,3,9-10,12-13,15-16H2,1-2H3,(H,29,30)/t22-,26+/m0/s1/i2D3
InChIKeyMATKPJZIHQIMJA-GBYLSPPXSA-N
MW437.55 g/mol
LogP5.07
Rot. Bonds6

About 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid

4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid (PubChem CID 172515527) has the molecular formula C26H30N2O4 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
PubChem CID172515527
Molecular FormulaC26H30N2O4
Molecular Weight437.55 g/mol
Exact Mass437.24
IUPAC Name4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(C)c2[nH]ccc2c1CN1CC[C@]2(CCCO2)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H30N2O4/c1-17-14-23(31-2)21(20-8-11-27-24(17)20)16-28-12-10-26(9-3-13-32-26)15-22(28)18-4-6-19(7-5-18)25(29)30/h4-8,11,14,22,27H,3,9-10,12-13,15-16H2,1-2H3,(H,29,30)/t22-,26+/m0/s1/i2D3
InChIKeyMATKPJZIHQIMJA-GBYLSPPXSA-N
XLogP5.07
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid with MolForge

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Related Compounds

(2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate
CID 167472433
4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
CID 167472335
(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 174347203
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
8-[(5,7-dimethyl-1H-indol-4-yl)methyl]-7-phenyl-1-oxa-8-azaspiro[4.5]decane
CID 172515578
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
N-[4-[8-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]phenyl]formamide
CID 176842246

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
The IUPAC name of 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid (CID 172515527) is 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid.
What is the SMILES notation for 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
The canonical SMILES for 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid is [2H]C([2H])([2H])Oc1cc(C)c2[nH]ccc2c1CN1CC[C@]2(CCCO2)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
The InChIKey is MATKPJZIHQIMJA-GBYLSPPXSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17-14-23(31-2)21(20-8-11-27-24(17)20)16-28-12-10-26(9-3-13-32-26)15-22(28)18-4-6-19(7-5-18)25(29)30/h4-8,11,14,22,27H,3,9-10,12-13,15-16H2,1-2H3,(H,29,30)/t22-,26+/m0/s1/i2D3.
What are the key properties of 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid has a molecular weight of 437.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid is sourced from PubChem (CID 172515527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).