(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide

C16H20N4O4 — CID 7647555

IUPAC(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
SMILESCNC(=O)C1(C(=O)NC)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@@H]21
InChIInChI=1S/C16H20N4O4/c1-17-14(21)16(15(22)18-2)9-10-8-11(20(23)24)5-6-12(10)19-7-3-4-13(16)19/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,21)(H,18,22)/t13-/m1/s1
InChIKeyVIFUTGVFCDWJKU-CYBMUJFWSA-N
MW332.36 g/mol
LogP0.60
Rot. Bonds3

About (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide

(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide (PubChem CID 7647555) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide.

Molecular Properties

Compound Name(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
PubChem CID7647555
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
SMILESCNC(=O)C1(C(=O)NC)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@@H]21
InChIInChI=1S/C16H20N4O4/c1-17-14(21)16(15(22)18-2)9-10-8-11(20(23)24)5-6-12(10)19-7-3-4-13(16)19/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,21)(H,18,22)/t13-/m1/s1
InChIKeyVIFUTGVFCDWJKU-CYBMUJFWSA-N
XLogP0.60
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
CID 4980050
(3aS)-5',5'-dimethyl-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7677673
(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 41025031
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
(6aR)-3-nitrospiro[6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline-6,2'-cyclohexane]-1',3'-dione
CID 41024735
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433
(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11921611
(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7647221
(5R,6'aS)-1-tert-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7328157
(5S,6'aS)-1-tert-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7328158
(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40830007

Frequently Asked Questions

What is the IUPAC name of (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide?
The IUPAC name of (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide (CID 7647555) is (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide.
What is the SMILES notation for (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide?
The canonical SMILES for (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide is CNC(=O)C1(C(=O)NC)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@@H]21.
What is the InChIKey of (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide?
The InChIKey is VIFUTGVFCDWJKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-17-14(21)16(15(22)18-2)9-10-8-11(20(23)24)5-6-12(10)19-7-3-4-13(16)19/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,17,21)(H,18,22)/t13-/m1/s1.
What are the key properties of (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide?
(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide has a molecular weight of 332.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide is sourced from PubChem (CID 7647555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).