4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile

C24H21N5O3 — CID 89496418

IUPAC4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c([N+](=O)[O-])cc23)c1
InChIInChI=1S/C24H21N5O3/c1-3-16-5-4-6-18(11-16)27-24-17(14-25)15-26-21-13-23(22(29(30)31)12-20(21)24)32-19-7-9-28(2)10-8-19/h1,4-6,11-13,15,19H,7-10H2,2H3,(H,26,27)
InChIKeyJQTSGSQPYKIBOR-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.21
Rot. Bonds5

About 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile

4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile (PubChem CID 89496418) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile
PubChem CID89496418
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c([N+](=O)[O-])cc23)c1
InChIInChI=1S/C24H21N5O3/c1-3-16-5-4-6-18(11-16)27-24-17(14-25)15-26-21-13-23(22(29(30)31)12-20(21)24)32-19-7-9-28(2)10-8-19/h1,4-6,11-13,15,19H,7-10H2,2H3,(H,26,27)
InChIKeyJQTSGSQPYKIBOR-UHFFFAOYSA-N
XLogP4.21
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
CID 89496157
N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592389
6-amino-7-(1-methylpiperidin-4-yl)oxy-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
CID 89496243
4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
CID 166629629
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 89496228
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496563
4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496358
6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 89496230
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 129199353
5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide
CID 89496471
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
CID 146255801

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile (CID 89496418) is 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile is C#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c([N+](=O)[O-])cc23)c1.
What is the InChIKey of 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile?
The InChIKey is JQTSGSQPYKIBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-3-16-5-4-6-18(11-16)27-24-17(14-25)15-26-21-13-23(22(29(30)31)12-20(21)24)32-19-7-9-28(2)10-8-19/h1,4-6,11-13,15,19H,7-10H2,2H3,(H,26,27).
What are the key properties of 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile?
4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile has a molecular weight of 427.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 89496418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).