2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile

C23H17N5O4 — CID 133318535

IUPAC2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCOc1ccc(Oc2cc(CNc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)ccn2)cc1
InChIInChI=1S/C23H17N5O4/c1-31-18-3-5-19(6-4-18)32-23-10-15(8-9-25-23)14-26-22-11-16(13-24)20-12-17(28(29)30)2-7-21(20)27-22/h2-12H,14H2,1H3,(H,26,27)
InChIKeyIRRGAULLVREBTN-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.82
Rot. Bonds7

About 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile

2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133318535) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133318535
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Name2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCOc1ccc(Oc2cc(CNc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)ccn2)cc1
InChIInChI=1S/C23H17N5O4/c1-31-18-3-5-19(6-4-18)32-23-10-15(8-9-25-23)14-26-22-11-16(13-24)20-12-17(28(29)30)2-7-21(20)27-22/h2-12H,14H2,1H3,(H,26,27)
InChIKeyIRRGAULLVREBTN-UHFFFAOYSA-N
XLogP4.82
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318363
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62321833
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
2-[(6-methoxynaphthalen-2-yl)methylamino]quinoline-4-carbonitrile
CID 91643069
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320536
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
4-cyano-N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]benzenesulfonamide
CID 55914039

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile (CID 133318535) is 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile is COc1ccc(Oc2cc(CNc3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)ccn2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is IRRGAULLVREBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4/c1-31-18-3-5-19(6-4-18)32-23-10-15(8-9-25-23)14-26-22-11-16(13-24)20-12-17(28(29)30)2-7-21(20)27-22/h2-12H,14H2,1H3,(H,26,27).
What are the key properties of 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile?
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 427.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133318535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).