7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile

C21H20N6O3 — CID 89496157

IUPAC7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
SMILESCN1CCC(Oc2cc3ncc(C#N)c(Nc4cccnc4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H20N6O3/c1-26-7-4-16(5-8-26)30-20-10-18-17(9-19(20)27(28)29)21(14(11-22)12-24-18)25-15-3-2-6-23-13-15/h2-3,6,9-10,12-13,16H,4-5,7-8H2,1H3,(H,24,25)
InChIKeyHBZYUIDRTQJOLO-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.63
Rot. Bonds5

About 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile

7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile (PubChem CID 89496157) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
PubChem CID89496157
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
SMILESCN1CCC(Oc2cc3ncc(C#N)c(Nc4cccnc4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H20N6O3/c1-26-7-4-16(5-8-26)30-20-10-18-17(9-19(20)27(28)29)21(14(11-22)12-24-18)25-15-3-2-6-23-13-15/h2-3,6,9-10,12-13,16H,4-5,7-8H2,1H3,(H,24,25)
InChIKeyHBZYUIDRTQJOLO-UHFFFAOYSA-N
XLogP3.63
TPSA117.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile?
The IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile (CID 89496157) is 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile?
The canonical SMILES for 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile is CN1CCC(Oc2cc3ncc(C#N)c(Nc4cccnc4)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile?
The InChIKey is HBZYUIDRTQJOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-26-7-4-16(5-8-26)30-20-10-18-17(9-19(20)27(28)29)21(14(11-22)12-24-18)25-15-3-2-6-23-13-15/h2-3,6,9-10,12-13,16H,4-5,7-8H2,1H3,(H,24,25).
What are the key properties of 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile?
7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 89496157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).