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

C25H30N4O4 — CID 23656025

IUPAC[(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN[C@@H]1C2
InChIInChI=1S/C25H30N4O4/c1-33-24-4-2-3-17-15-23-18(14-22(17)24)13-19(16-26-23)25(30)28-11-9-27(10-12-28)20-5-7-21(8-6-20)29(31)32/h2-8,18-19,23,26H,9-16H2,1H3/t18-,19-,23-/m1/s1
InChIKeyZPCUNZOZHIFUCM-DNVFCKCGSA-N
MW450.54 g/mol
LogP2.65
Rot. Bonds4

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

[(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 23656025) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID23656025
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN[C@@H]1C2
InChIInChI=1S/C25H30N4O4/c1-33-24-4-2-3-17-15-23-18(14-22(17)24)13-19(16-26-23)25(30)28-11-9-27(10-12-28)20-5-7-21(8-6-20)29(31)32/h2-8,18-19,23,26H,9-16H2,1H3/t18-,19-,23-/m1/s1
InChIKeyZPCUNZOZHIFUCM-DNVFCKCGSA-N
XLogP2.65
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 23656025) is [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[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@@H]1C2.
What is the InChIKey of [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is ZPCUNZOZHIFUCM-DNVFCKCGSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-33-24-4-2-3-17-15-23-18(14-22(17)24)13-19(16-26-23)25(30)28-11-9-27(10-12-28)20-5-7-21(8-6-20)29(31)32/h2-8,18-19,23,26H,9-16H2,1H3/t18-,19-,23-/m1/s1.
What are the key properties of [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 450.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,10aR)-6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 23656025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).