4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C31H47N3O4 — CID 71202118

IUPAC4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESC[C@@H]1COCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C31H47N3O4/c1-21-20-38-19-18-33(21)26-27(35)34(31(32-26)16-12-24(13-17-31)30(5,6)7)25(14-15-29(2,3)4)22-8-10-23(11-9-22)28(36)37/h8-11,21,24-25H,12-20H2,1-7H3,(H,36,37)/t21-,24?,25-,31?/m1/s1
InChIKeyLVSKGYNENIAFTF-MUFSMNLQSA-N
MW525.73 g/mol
LogP6.15
Rot. Bonds5

About 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202118) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
PubChem CID71202118
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESC[C@@H]1COCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C31H47N3O4/c1-21-20-38-19-18-33(21)26-27(35)34(31(32-26)16-12-24(13-17-31)30(5,6)7)25(14-15-29(2,3)4)22-8-10-23(11-9-22)28(36)37/h8-11,21,24-25H,12-20H2,1-7H3,(H,36,37)/t21-,24?,25-,31?/m1/s1
InChIKeyLVSKGYNENIAFTF-MUFSMNLQSA-N
XLogP6.15
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202118) is 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is C[C@@H]1COCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The InChIKey is LVSKGYNENIAFTF-MUFSMNLQSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-21-20-38-19-18-33(21)26-27(35)34(31(32-26)16-12-24(13-17-31)30(5,6)7)25(14-15-29(2,3)4)22-8-10-23(11-9-22)28(36)37/h8-11,21,24-25H,12-20H2,1-7H3,(H,36,37)/t21-,24?,25-,31?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 525.73 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-[(3R)-3-methylmorpholin-4-yl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).