6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine

C16H19N3O4 — CID 126666776

IUPAC6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCOc1ccc2ncc([N+](=O)[O-])c(N[C@H]3CCO[C@@H](C)C3)c2c1
InChIInChI=1S/C16H19N3O4/c1-10-7-11(5-6-23-10)18-16-13-8-12(22-2)3-4-14(13)17-9-15(16)19(20)21/h3-4,8-11H,5-7H2,1-2H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyFAAQWHJXZQNPBP-QWRGUYRKSA-N
MW317.35 g/mol
LogP3.13
Rot. Bonds4

About 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine

6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine (PubChem CID 126666776) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
PubChem CID126666776
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCOc1ccc2ncc([N+](=O)[O-])c(N[C@H]3CCO[C@@H](C)C3)c2c1
InChIInChI=1S/C16H19N3O4/c1-10-7-11(5-6-23-10)18-16-13-8-12(22-2)3-4-14(13)17-9-15(16)19(20)21/h3-4,8-11H,5-7H2,1-2H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyFAAQWHJXZQNPBP-QWRGUYRKSA-N
XLogP3.13
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.13
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

Primaquine
CID 4908
Quinocide
CID 68928
(+)-Primaquine
CID 3044369
N1-(6-Methoxy-8-quinolinyl)-N5-(1-methylethyl)-1,5-pentanediamine
CID 21558
Pamaquine
CID 10290
(-)-Primaquine
CID 3044368
6-Methoxy-8-nitroquinoline
CID 6822
4-Amino-6-methoxyquinoline
CID 223614
6-Methoxy-8-(3-diethylaminopropylamino)quinoline
CID 120202
N4-(6-Methoxy-4-methyl-quinolin-8-yl)-pentane-1,4-diamine
CID 456586
1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine
CID 5285740
n1-(6-Methoxy-quinolin-8-yl)-pentane-1,4-diamine dihydrochloride
CID 12302978

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine (CID 126666776) is 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine is COc1ccc2ncc([N+](=O)[O-])c(N[C@H]3CCO[C@@H](C)C3)c2c1.
What is the InChIKey of 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The InChIKey is FAAQWHJXZQNPBP-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10-7-11(5-6-23-10)18-16-13-8-12(22-2)3-4-14(13)17-9-15(16)19(20)21/h3-4,8-11H,5-7H2,1-2H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine has a molecular weight of 317.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 126666776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).