2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid

C20H28N2O6 — CID 175188540

About 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid

2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid (PubChem CID 175188540) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid
• PubChem CID: 175188540
• Molecular Formula: C20H28N2O6
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.19
• IUPAC Name: 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid
• SMILES: CCN1CCC[C@@H]2Cc3c(ccc(OC(=O)NCC(=O)O)c3OCOC)C[C@H]21
• InChI: InChI=1S/C20H28N2O6/c1-3-22-8-4-5-14-9-15-13(10-16(14)22)6-7-17(19(15)27-12-26-2)28-20(25)21-11-18(23)24/h6-7,14,16H,3-5,8-12H2,1-2H3,(H,21,25)(H,23,24)/t14-,16-/m1/s1
• InChIKey: QGOPVVBGEKHQFP-GDBMZVCRSA-N
• XLogP: 2.04
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.45
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid?

The IUPAC name of 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid (CID 175188540) is 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid?

The canonical SMILES for 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid is CCN1CCC[C@@H]2Cc3c(ccc(OC(=O)NCC(=O)O)c3OCOC)C[C@H]21.

What is the InChIKey of 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid?

The InChIKey is QGOPVVBGEKHQFP-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-22-8-4-5-14-9-15-13(10-16(14)22)6-7-17(19(15)27-12-26-2)28-20(25)21-11-18(23)24/h6-7,14,16H,3-5,8-12H2,1-2H3,(H,21,25)(H,23,24)/t14-,16-/m1/s1.

What are the key properties of 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid?

2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 175188540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).