(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione

C17H21N3O5 — CID 7310714

IUPAC(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5/c1-25-12-6-7-13(14(10-12)20(23)24)19-16(21)11-15(17(19)22)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9,11H2,1H3/t15-/m1/s1
InChIKeyLNZIQXQGYLJKHT-OAHLLOKOSA-N
MW347.37 g/mol
LogP2.11
Rot. Bonds4

About (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione

(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 7310714) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID7310714
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5/c1-25-12-6-7-13(14(10-12)20(23)24)19-16(21)11-15(17(19)22)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9,11H2,1H3/t15-/m1/s1
InChIKeyLNZIQXQGYLJKHT-OAHLLOKOSA-N
XLogP2.11
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.11
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
1-(2-methoxyphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220404
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41065875
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
(15R,19R)-17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40653466

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione (CID 7310714) is (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is LNZIQXQGYLJKHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-25-12-6-7-13(14(10-12)20(23)24)19-16(21)11-15(17(19)22)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9,11H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione?
(3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 347.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(azepan-1-yl)-1-(4-methoxy-2-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7310714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).