5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one

C31H27N5O — CID 170226130

IUPAC5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one
SMILESCCc1c(C)nc2ccccc2c1Nc1ccc2c(c1)CN(c1cccc(Nc3ccncc3)c1)C2=O
InChIInChI=1S/C31H27N5O/c1-3-26-20(2)33-29-10-5-4-9-28(29)30(26)35-24-11-12-27-21(17-24)19-36(31(27)37)25-8-6-7-23(18-25)34-22-13-15-32-16-14-22/h4-18H,3,19H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyFGWKQRASKDTAMX-UHFFFAOYSA-N
MW485.59 g/mol
LogP7.15
Rot. Bonds6

About 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one

5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one (PubChem CID 170226130) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one
PubChem CID170226130
Molecular FormulaC31H27N5O
Molecular Weight485.59 g/mol
Exact Mass485.22
IUPAC Name5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one
SMILESCCc1c(C)nc2ccccc2c1Nc1ccc2c(c1)CN(c1cccc(Nc3ccncc3)c1)C2=O
InChIInChI=1S/C31H27N5O/c1-3-26-20(2)33-29-10-5-4-9-28(29)30(26)35-24-11-12-27-21(17-24)19-36(31(27)37)25-8-6-7-23(18-25)34-22-13-15-32-16-14-22/h4-18H,3,19H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyFGWKQRASKDTAMX-UHFFFAOYSA-N
XLogP7.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one (CID 170226130) is 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one is CCc1c(C)nc2ccccc2c1Nc1ccc2c(c1)CN(c1cccc(Nc3ccncc3)c1)C2=O.
What is the InChIKey of 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is FGWKQRASKDTAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O/c1-3-26-20(2)33-29-10-5-4-9-28(29)30(26)35-24-11-12-27-21(17-24)19-36(31(27)37)25-8-6-7-23(18-25)34-22-13-15-32-16-14-22/h4-18H,3,19H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one?
5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 485.59 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170226130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).