4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid

C17H19N3O5 — CID 122059889

IUPAC4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(NC3CCC(C(=O)O)CC3)c([N+](=O)[O-])cnc2c1
InChIInChI=1S/C17H19N3O5/c1-25-12-6-7-13-14(8-12)18-9-15(20(23)24)16(13)19-11-4-2-10(3-5-11)17(21)22/h6-11H,2-5H2,1H3,(H,18,19)(H,21,22)
InChIKeyVMKNDELJCHTANU-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.21
Rot. Bonds5

About 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122059889) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122059889
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(NC3CCC(C(=O)O)CC3)c([N+](=O)[O-])cnc2c1
InChIInChI=1S/C17H19N3O5/c1-25-12-6-7-13-14(8-12)18-9-15(20(23)24)16(13)19-11-4-2-10(3-5-11)17(21)22/h6-11H,2-5H2,1H3,(H,18,19)(H,21,22)
InChIKeyVMKNDELJCHTANU-UHFFFAOYSA-N
XLogP3.21
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid
CID 122060772
6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 126666776
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
CID 141276989
cis-(1R,3S)-3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677851
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
7-methoxy-4-[3-(4-methyl-3-pyridinyl)pyrrolidin-1-yl]-3-nitroquinoline
CID 167813405

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122059889) is 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid is COc1ccc2c(NC3CCC(C(=O)O)CC3)c([N+](=O)[O-])cnc2c1.
What is the InChIKey of 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VMKNDELJCHTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-25-12-6-7-13-14(8-12)18-9-15(20(23)24)16(13)19-11-4-2-10(3-5-11)17(21)22/h6-11H,2-5H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122059889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).