(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid

C25H32N2O6 — CID 174188612

About (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid

(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid (PubChem CID 174188612) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
• PubChem CID: 174188612
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
• SMILES: CCC(=O)O[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)O)C[C@H]3C1=Nc1cccc(OC)c12
• InChI: InChI=1S/C25H32N2O6/c1-5-15-13-27-11-10-25(33-21(28)6-2)22-18(8-7-9-20(22)32-4)26-23(25)19(27)12-16(15)17(14-31-3)24(29)30/h7-9,14-16,19H,5-6,10-13H2,1-4H3,(H,29,30)/b17-14+/t15-,16+,19+,25+/m1/s1
• InChIKey: AYUKAQRORBBQHN-LEGLQLQQSA-N
• XLogP: 3.67
• TPSA: 97.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

The IUPAC name of (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid (CID 174188612) is (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid.

What is the SMILES notation for (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

The canonical SMILES for (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid is CCC(=O)O[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)O)C[C@H]3C1=Nc1cccc(OC)c12.

What is the InChIKey of (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

The InChIKey is AYUKAQRORBBQHN-LEGLQLQQSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-15-13-27-11-10-25(33-21(28)6-2)22-18(8-7-9-20(22)32-4)26-23(25)19(27)12-16(15)17(14-31-3)24(29)30/h7-9,14-16,19H,5-6,10-13H2,1-4H3,(H,29,30)/b17-14+/t15-,16+,19+,25+/m1/s1.

What are the key properties of (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid has a molecular weight of 456.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 174188612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).