2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate

C18H21N3O5 — CID 164563319

IUPAC2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate
SMILESCc1nc2c([N+](=O)[O-])cccc2cc1C(CC(N)=O)C(=O)OCC(C)C
InChIInChI=1S/C18H21N3O5/c1-10(2)9-26-18(23)14(8-16(19)22)13-7-12-5-4-6-15(21(24)25)17(12)20-11(13)3/h4-7,10,14H,8-9H2,1-3H3,(H2,19,22)
InChIKeyIZYQXEYUIATICW-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.61
Rot. Bonds7

About 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate

2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate (PubChem CID 164563319) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate
PubChem CID164563319
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate
SMILESCc1nc2c([N+](=O)[O-])cccc2cc1C(CC(N)=O)C(=O)OCC(C)C
InChIInChI=1S/C18H21N3O5/c1-10(2)9-26-18(23)14(8-16(19)22)13-7-12-5-4-6-15(21(24)25)17(12)20-11(13)3/h4-7,10,14H,8-9H2,1-3H3,(H2,19,22)
InChIKeyIZYQXEYUIATICW-UHFFFAOYSA-N
XLogP2.61
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
ethyl 2-chloro-8-nitroquinoline-3-carboxylate
CID 86241543
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide
CID 88554292
2-chloro-3-methyl-8-nitroquinoline
CID 86241531
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
3-butyl-8-nitroquinolin-2-amine
CID 67057977
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
3-ethyl-8-nitroquinoline
CID 119082070
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate (CID 164563319) is 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate is Cc1nc2c([N+](=O)[O-])cccc2cc1C(CC(N)=O)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate?
The InChIKey is IZYQXEYUIATICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10(2)9-26-18(23)14(8-16(19)22)13-7-12-5-4-6-15(21(24)25)17(12)20-11(13)3/h4-7,10,14H,8-9H2,1-3H3,(H2,19,22).
What are the key properties of 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate?
2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate has a molecular weight of 359.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-amino-2-(2-methyl-8-nitroquinolin-3-yl)-4-oxobutanoate is sourced from PubChem (CID 164563319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).