methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate

C20H22N2O5 — CID 70346325

IUPACmethyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate
SMILESCOC(=O)C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)C(=O)C1CCCN21
InChIInChI=1S/C20H22N2O5/c1-27-20(24)14-7-3-8-15-18(14)17(19(23)16-9-4-10-21(15)16)12-5-2-6-13(11-12)22(25)26/h2,5-6,11,14,16-17H,3-4,7-10H2,1H3
InChIKeyWHUCITYWWFACMG-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.95
Rot. Bonds3

About methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate

methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate (PubChem CID 70346325) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate
PubChem CID70346325
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate
SMILESCOC(=O)C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)C(=O)C1CCCN21
InChIInChI=1S/C20H22N2O5/c1-27-20(24)14-7-3-8-15-18(14)17(19(23)16-9-4-10-21(15)16)12-5-2-6-13(11-12)22(25)26/h2,5-6,11,14,16-17H,3-4,7-10H2,1H3
InChIKeyWHUCITYWWFACMG-UHFFFAOYSA-N
XLogP2.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(4S)-4-(3-nitrophenyl)-2-oxopiperidin-1-yl]acetate
CID 125457386
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 71578851
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54017976
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 123133889

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate?
The IUPAC name of methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate (CID 70346325) is methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate.
What is the SMILES notation for methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate?
The canonical SMILES for methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate is COC(=O)C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)C(=O)C1CCCN21.
What is the InChIKey of methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate?
The InChIKey is WHUCITYWWFACMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-27-20(24)14-7-3-8-15-18(14)17(19(23)16-9-4-10-21(15)16)12-5-2-6-13(11-12)22(25)26/h2,5-6,11,14,16-17H,3-4,7-10H2,1H3.
What are the key properties of methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate?
methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-nitrophenyl)-4-oxo-2,3,3a,5,6,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinoline-6-carboxylate is sourced from PubChem (CID 70346325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).