[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C25H25N3O6 — CID 46795426

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2
InChIInChI=1S/C25H25N3O6/c1-14-8-10-20-18(12-14)23(17-6-4-5-7-19(17)26-20)25(30)34-15(2)24(29)27-21-13-16(28(31)32)9-11-22(21)33-3/h8-13,15H,4-7H2,1-3H3,(H,27,29)
InChIKeyNBPPSZDBVZBAEN-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.52
Rot. Bonds6

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 46795426) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID46795426
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2
InChIInChI=1S/C25H25N3O6/c1-14-8-10-20-18(12-14)23(17-6-4-5-7-19(17)26-20)25(30)34-15(2)24(29)27-21-13-16(28(31)32)9-11-22(21)33-3/h8-13,15H,4-7H2,1-3H3,(H,27,29)
InChIKeyNBPPSZDBVZBAEN-UHFFFAOYSA-N
XLogP4.52
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40944031
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510728
N-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 51180022
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4875065
propan-2-yl 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16600366
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3630561
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440210
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 46795426) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is NBPPSZDBVZBAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-14-8-10-20-18(12-14)23(17-6-4-5-7-19(17)26-20)25(30)34-15(2)24(29)27-21-13-16(28(31)32)9-11-22(21)33-3/h8-13,15H,4-7H2,1-3H3,(H,27,29).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 46795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).