2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid

C28H44N2O6 — CID 122583915

About 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid

2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid (PubChem CID 122583915) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid
• PubChem CID: 122583915
• Molecular Formula: C28H44N2O6
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.32
• IUPAC Name: 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N(C)C(CC(C)C)C(=O)O)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C28H44N2O6/c1-17(2)10-20-15-30-9-8-19-13-25(34-6)26(35-7)14-22(19)23(30)12-21(20)16-36-28(33)29(5)24(27(31)32)11-18(3)4/h13-14,17-18,20-21,23-24H,8-12,15-16H2,1-7H3,(H,31,32)/t20-,21+,23-,24?/m1/s1
• InChIKey: RLEGQKCSYLXUDY-URGFVATNSA-N
• XLogP: 4.85
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid (CID 122583915) is 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid is COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N(C)C(CC(C)C)C(=O)O)[C@H](CC(C)C)CN1CC2.

What is the InChIKey of 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid?

The InChIKey is RLEGQKCSYLXUDY-URGFVATNSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-17(2)10-20-15-30-9-8-19-13-25(34-6)26(35-7)14-22(19)23(30)12-21(20)16-36-28(33)29(5)24(27(31)32)11-18(3)4/h13-14,17-18,20-21,23-24H,8-12,15-16H2,1-7H3,(H,31,32)/t20-,21+,23-,24?/m1/s1.

What are the key properties of 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid?

2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid has a molecular weight of 504.67 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122583915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).