3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

C28H37N3O5 — CID 110161119

IUPAC3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
SMILESCC(C)(C)c1cc(C(=O)N2CCC3(CC2)CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n[nH]1
InChIInChI=1S/C28H37N3O5/c1-26(2,3)22-15-20(29-30-22)25(34)31-13-11-28(12-14-31)16-19-24(35-17-28)18-7-5-6-8-21(18)36-27(19,4)10-9-23(32)33/h5-8,15,19,24H,9-14,16-17H2,1-4H3,(H,29,30)(H,32,33)/t19-,24+,27+/m1/s1
InChIKeyQGOLWTKGAPWWKR-WMEMMNBJSA-N
MW495.62 g/mol
LogP4.72
Rot. Bonds4

About 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid

3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (PubChem CID 110161119) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
PubChem CID110161119
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
SMILESCC(C)(C)c1cc(C(=O)N2CCC3(CC2)CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n[nH]1
InChIInChI=1S/C28H37N3O5/c1-26(2,3)22-15-20(29-30-22)25(34)31-13-11-28(12-14-31)16-19-24(35-17-28)18-7-5-6-8-21(18)36-27(19,4)10-9-23(32)33/h5-8,15,19,24H,9-14,16-17H2,1-4H3,(H,29,30)(H,32,33)/t19-,24+,27+/m1/s1
InChIKeyQGOLWTKGAPWWKR-WMEMMNBJSA-N
XLogP4.72
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161475
3-[(3R,4aR,5R,10bR)-5-methyl-1'-(quinoline-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161140
3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161177
3-[(4aR,5S,10bR)-7-hydroxy-5-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161147
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
CID 110142782
3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid
CID 155988198
3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110077047
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 110142883
3-[(3S,4aR,5S,10bR)-5-methyl-1'-(3-piperidin-1-ylpropanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161087
3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161077
3-[(4aS,5R,10bS)-1'-(2-cyclopentylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 155988199
1-(5-tert-butyl-1H-pyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251846

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid (CID 110161119) is 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is CC(C)(C)c1cc(C(=O)N2CCC3(CC2)CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n[nH]1.
What is the InChIKey of 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
The InChIKey is QGOLWTKGAPWWKR-WMEMMNBJSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-26(2,3)22-15-20(29-30-22)25(34)31-13-11-28(12-14-31)16-19-24(35-17-28)18-7-5-6-8-21(18)36-27(19,4)10-9-23(32)33/h5-8,15,19,24H,9-14,16-17H2,1-4H3,(H,29,30)(H,32,33)/t19-,24+,27+/m1/s1.
What are the key properties of 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid?
3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).