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

C27H38N2O5 — CID 110161087

About 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

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 (PubChem CID 110161087) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 110161087
• Molecular Formula: C27H38N2O5
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.28
• IUPAC Name: 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
• SMILES: C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCCCC3)C[C@H]21
• InChI: InChI=1S/C27H38N2O5/c1-26(13-10-24(31)32)21-18-27(19-33-25(21)20-8-3-4-9-22(20)34-26)12-7-16-29(27)23(30)11-17-28-14-5-2-6-15-28/h3-4,8-9,21,25H,2,5-7,10-19H2,1H3,(H,31,32)/t21-,25+,26+,27+/m1/s1
• InChIKey: RTIFEOGDDGCMOB-FBZFJNBBSA-N
• XLogP: 4.02
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCCCC3)C[C@H]21.

What is the InChIKey of 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?

The InChIKey is RTIFEOGDDGCMOB-FBZFJNBBSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-26(13-10-24(31)32)21-18-27(19-33-25(21)20-8-3-4-9-22(20)34-26)12-7-16-29(27)23(30)11-17-28-14-5-2-6-15-28/h3-4,8-9,21,25H,2,5-7,10-19H2,1H3,(H,31,32)/t21-,25+,26+,27+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 470.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 110161087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).