6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile

C26H23ClN4O3 — CID 177179378

IUPAC6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile
SMILESCCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N
InChIInChI=1S/C26H23ClN4O3/c1-3-22-19(14-28)26(18-12-21(29)25(32-4-2)13-23(18)31-22)34-17-8-9-24(20(27)11-17)33-15-16-7-5-6-10-30-16/h5-13H,3-4,15,29H2,1-2H3
InChIKeySHGPCGTYVHXSRU-UHFFFAOYSA-N
MW474.95 g/mol
LogP6.07
Rot. Bonds8

About 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile

6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile (PubChem CID 177179378) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile
PubChem CID177179378
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile
SMILESCCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N
InChIInChI=1S/C26H23ClN4O3/c1-3-22-19(14-28)26(18-12-21(29)25(32-4-2)13-23(18)31-22)34-17-8-9-24(20(27)11-17)33-15-16-7-5-6-10-30-16/h5-13H,3-4,15,29H2,1-2H3
InChIKeySHGPCGTYVHXSRU-UHFFFAOYSA-N
XLogP6.07
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile (CID 177179378) is 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile is CCOc1cc2nc(CC)c(C#N)c(Oc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N.
What is the InChIKey of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile?
The InChIKey is SHGPCGTYVHXSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-3-22-19(14-28)26(18-12-21(29)25(32-4-2)13-23(18)31-22)34-17-8-9-24(20(27)11-17)33-15-16-7-5-6-10-30-16/h5-13H,3-4,15,29H2,1-2H3.
What are the key properties of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile?
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile has a molecular weight of 474.95 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile is sourced from PubChem (CID 177179378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).