3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid

C29H37N3O5 — CID 110161206

About 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]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-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid (PubChem CID 110161206) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]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-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
• PubChem CID: 110161206
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
• SMILES: CN(CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2)Cc1cccnc1
• InChI: InChI=1S/C29H37N3O5/c1-28(13-10-26(34)35)23-17-29(20-36-27(23)22-8-3-4-9-24(22)37-28)12-6-15-32(29)25(33)11-16-31(2)19-21-7-5-14-30-18-21/h3-5,7-9,14,18,23,27H,6,10-13,15-17,19-20H2,1-2H3,(H,34,35)/t23-,27+,28+,29+/m1/s1
• InChIKey: CGVGCKQOJMHTMW-KERJZVRCSA-N
• XLogP: 4.06
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]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-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid (CID 110161206) is 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]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-[methyl(pyridin-3-ylmethyl)amino]propanoyl]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-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid is CN(CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2)Cc1cccnc1.

What is the InChIKey of 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?

The InChIKey is CGVGCKQOJMHTMW-KERJZVRCSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-28(13-10-26(34)35)23-17-29(20-36-27(23)22-8-3-4-9-24(22)37-28)12-6-15-32(29)25(33)11-16-31(2)19-21-7-5-14-30-18-21/h3-5,7-9,14,18,23,27H,6,10-13,15-17,19-20H2,1-2H3,(H,34,35)/t23-,27+,28+,29+/m1/s1.

What are the key properties of 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]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-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid has a molecular weight of 507.63 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).