[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine

C48H76N4O11 — CID 165005927

About [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine

[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine (PubChem CID 165005927) has the molecular formula C48H76N4O11 and a molecular weight of 885.15 g/mol. Its IUPAC name is [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine
• PubChem CID: 165005927
• Molecular Formula: C48H76N4O11
• Molecular Weight: 885.15 g/mol
• Exact Mass: 884.55
• IUPAC Name: [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine
• SMILES: CC(C)(C)CN.CCCN1CCC[C@@H]2Cc3c(ccc(O)c3OCOC)C[C@H]21.CCN1CCC[C@@H]2Cc3c(ccc(OC(=O)NCC(C)(C)C)c3OCOC)C[C@H]21.O=C=O.O=C=O
• InChI: InChI=1S/C23H36N2O4.C18H27NO3.C5H13N.2CO2/c1-6-25-11-7-8-17-12-18-16(13-19(17)25)9-10-20(21(18)28-15-27-5)29-22(26)24-14-23(2,3)4;1-3-8-19-9-4-5-14-10-15-13(11-16(14)19)6-7-17(20)18(15)22-12-21-2;1-5(2,3)4-6;2*2-1-3/h9-10,17,19H,6-8,11-15H2,1-5H3,(H,24,26);6-7,14,16,20H,3-5,8-12H2,1-2H3;4,6H2,1-3H3;;/t17-,19-;14-,16-;;;/m11.../s1
• InChIKey: IYPVFORMSVOREZ-IGOCPSIZSA-N
• XLogP: 6.79
• TPSA: 196.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.15
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine?

The IUPAC name of [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine (CID 165005927) is [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine.

What is the SMILES notation for [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine?

The canonical SMILES for [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine is CC(C)(C)CN.CCCN1CCC[C@@H]2Cc3c(ccc(O)c3OCOC)C[C@H]21.CCN1CCC[C@@H]2Cc3c(ccc(OC(=O)NCC(C)(C)C)c3OCOC)C[C@H]21.O=C=O.O=C=O.

What is the InChIKey of [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine?

The InChIKey is IYPVFORMSVOREZ-IGOCPSIZSA-N. The full InChI is InChI=1S/C23H36N2O4.C18H27NO3.C5H13N.2CO2/c1-6-25-11-7-8-17-12-18-16(13-19(17)25)9-10-20(21(18)28-15-27-5)29-22(26)24-14-23(2,3)4;1-3-8-19-9-4-5-14-10-15-13(11-16(14)19)6-7-17(20)18(15)22-12-21-2;1-5(2,3)4-6;2*2-1-3/h9-10,17,19H,6-8,11-15H2,1-5H3,(H,24,26);6-7,14,16,20H,3-5,8-12H2,1-2H3;4,6H2,1-3H3;;/t17-,19-;14-,16-;;;/m11.../s1.

What are the key properties of [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine?

[(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine has a molecular weight of 885.15 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,10aR)-1-ethyl-6-(methoxymethoxy)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] N-(2,2-dimethylpropyl)carbamate;(4aR,10aR)-6-(methoxymethoxy)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-ol;bis(carbon dioxide);2,2-dimethylpropan-1-amine is sourced from PubChem (CID 165005927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).