2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane

C24H21ClN4O — CID 176554015

IUPAC2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane
SMILESCC.N#Cc1cccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)c1Cl
InChIInChI=1S/C22H15ClN4O.C2H6/c23-19-15(13-24)5-3-7-16(19)21(27-18-8-1-2-11-25-18)17-10-9-14-6-4-12-26-20(14)22(17)28;1-2/h1-12,21,28H,(H,25,27);1-2H3
InChIKeySEWOEAOPNFVVJG-UHFFFAOYSA-N
MW416.91 g/mol
LogP6.09
Rot. Bonds4

About 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane

2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane (PubChem CID 176554015) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane.

Molecular Properties

Compound Name2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane
PubChem CID176554015
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane
SMILESCC.N#Cc1cccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)c1Cl
InChIInChI=1S/C22H15ClN4O.C2H6/c23-19-15(13-24)5-3-7-16(19)21(27-18-8-1-2-11-25-18)17-10-9-14-6-4-12-26-20(14)22(17)28;1-2/h1-12,21,28H,(H,25,27);1-2H3
InChIKeySEWOEAOPNFVVJG-UHFFFAOYSA-N
XLogP6.09
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyrimidin-2-ylamino)methyl]benzonitrile
CID 175998762
7-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895250
7-[(2-chloro-5-hydroxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 3388948
7-[(3,5-dichlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 67987463
7-[(S)-(2-chloro-6-fluorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 40547635
7-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2895950
[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320658
7-[(S)-(4-ethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1222215
7-[(R)-(5-methylthiophen-2-yl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1228836
4-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]-N-methylbenzamide
CID 146475050
2-methyl-7-[(2-methylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2907464
7-[(R)-(2-methoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 7500417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane?
The IUPAC name of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane (CID 176554015) is 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane.
What is the SMILES notation for 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane?
The canonical SMILES for 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane is CC.N#Cc1cccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)c1Cl.
What is the InChIKey of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane?
The InChIKey is SEWOEAOPNFVVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O.C2H6/c23-19-15(13-24)5-3-7-16(19)21(27-18-8-1-2-11-25-18)17-10-9-14-6-4-12-26-20(14)22(17)28;1-2/h1-12,21,28H,(H,25,27);1-2H3.
What are the key properties of 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane?
2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane has a molecular weight of 416.91 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzonitrile;ethane is sourced from PubChem (CID 176554015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).