3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid

C29H34FNO5 — CID 110161113

IUPAC3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CCc4cccc(F)c4)C3)C[C@H]21
InChIInChI=1S/C29H34FNO5/c1-28(14-12-26(33)34)23-17-29(19-35-27(23)22-8-2-3-9-24(22)36-28)13-5-15-31(18-29)25(32)11-10-20-6-4-7-21(30)16-20/h2-4,6-9,16,23,27H,5,10-15,17-19H2,1H3,(H,33,34)/t23-,27+,28-,29-/m1/s1
InChIKeyLUSCGTZNMZPSKO-GSDPDGKRSA-N
MW495.59 g/mol
LogP5.16
Rot. Bonds6

About 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid

3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid (PubChem CID 110161113) has the molecular formula C29H34FNO5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
PubChem CID110161113
Molecular FormulaC29H34FNO5
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CCc4cccc(F)c4)C3)C[C@H]21
InChIInChI=1S/C29H34FNO5/c1-28(14-12-26(33)34)23-17-29(19-35-27(23)22-8-2-3-9-24(22)36-28)13-5-15-31(18-29)25(32)11-10-20-6-4-7-21(30)16-20/h2-4,6-9,16,23,27H,5,10-15,17-19H2,1H3,(H,33,34)/t23-,27+,28-,29-/m1/s1
InChIKeyLUSCGTZNMZPSKO-GSDPDGKRSA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid (CID 110161113) is 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CCc4cccc(F)c4)C3)C[C@H]21.
What is the InChIKey of 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The InChIKey is LUSCGTZNMZPSKO-GSDPDGKRSA-N. The full InChI is InChI=1S/C29H34FNO5/c1-28(14-12-26(33)34)23-17-29(19-35-27(23)22-8-2-3-9-24(22)36-28)13-5-15-31(18-29)25(32)11-10-20-6-4-7-21(30)16-20/h2-4,6-9,16,23,27H,5,10-15,17-19H2,1H3,(H,33,34)/t23-,27+,28-,29-/m1/s1.
What are the key properties of 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid has a molecular weight of 495.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).