[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate

C25H20N4O2 — CID 174320658

IUPAC[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
SMILESCCC(=O)Oc1c(C(Nc2ccccn2)c2ccccc2C#N)ccc2cccnc12
InChIInChI=1S/C25H20N4O2/c1-2-22(30)31-25-20(13-12-17-9-7-15-28-23(17)25)24(29-21-11-5-6-14-27-21)19-10-4-3-8-18(19)16-26/h3-15,24H,2H2,1H3,(H,27,29)
InChIKeyPGINUPITOBMNMK-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.02
Rot. Bonds6

About [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate

[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate (PubChem CID 174320658) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate.

Molecular Properties

Compound Name[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
PubChem CID174320658
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
SMILESCCC(=O)Oc1c(C(Nc2ccccn2)c2ccccc2C#N)ccc2cccnc12
InChIInChI=1S/C25H20N4O2/c1-2-22(30)31-25-20(13-12-17-9-7-15-28-23(17)25)24(29-21-11-5-6-14-27-21)19-10-4-3-8-18(19)16-26/h3-15,24H,2H2,1H3,(H,27,29)
InChIKeyPGINUPITOBMNMK-UHFFFAOYSA-N
XLogP5.02
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane
CID 176554015
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176554030
[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320356
7-[(S)-(4-ethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1222215
4-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]-N-methylbenzamide
CID 146475050
2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile
CID 175998762
7-[(R)-(5-methylthiophen-2-yl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1228836
7-[(2-chloro-5-hydroxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 3388948
2-methyl-7-[(2-methylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2907464
7-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895250
7-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895950

Frequently Asked Questions

What is the IUPAC name of [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate?
The IUPAC name of [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate (CID 174320658) is [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate.
What is the SMILES notation for [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate?
The canonical SMILES for [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate is CCC(=O)Oc1c(C(Nc2ccccn2)c2ccccc2C#N)ccc2cccnc12.
What is the InChIKey of [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate?
The InChIKey is PGINUPITOBMNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-2-22(30)31-25-20(13-12-17-9-7-15-28-23(17)25)24(29-21-11-5-6-14-27-21)19-10-4-3-8-18(19)16-26/h3-15,24H,2H2,1H3,(H,27,29).
What are the key properties of [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate?
[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate has a molecular weight of 408.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate is sourced from PubChem (CID 174320658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).