[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H32N4O4 — CID 5311377

About [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 5311377) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 5311377
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2
• InChI: InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1
• InChIKey: INULNSAIIZKOQE-YOSAUDMPSA-N
• XLogP: 2.99
• TPSA: 79.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 5311377) is [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2.

What is the InChIKey of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is INULNSAIIZKOQE-YOSAUDMPSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1.

What are the key properties of [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 464.57 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5311377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).