2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one

C21H22ClN5O — CID 19867671

IUPAC2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one
SMILESCN(C)CCCNC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C21H22ClN5O/c1-26(2)13-5-12-23-20-15-6-3-4-7-16(15)21(28)27(20)18-11-9-14-8-10-17(22)24-19(14)25-18/h3-4,6-11,20,23H,5,12-13H2,1-2H3
InChIKeySHSHSIYYRAKMLF-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.48
Rot. Bonds6

About 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one

2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one (PubChem CID 19867671) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one
PubChem CID19867671
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one
SMILESCN(C)CCCNC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C21H22ClN5O/c1-26(2)13-5-12-23-20-15-6-3-4-7-16(15)21(28)27(20)18-11-9-14-8-10-17(22)24-19(14)25-18/h3-4,6-11,20,23H,5,12-13H2,1-2H3
InChIKeySHSHSIYYRAKMLF-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one?
The IUPAC name of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one (CID 19867671) is 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one?
The canonical SMILES for 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one is CN(C)CCCNC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one?
The InChIKey is SHSHSIYYRAKMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-26(2)13-5-12-23-20-15-6-3-4-7-16(15)21(28)27(20)18-11-9-14-8-10-17(22)24-19(14)25-18/h3-4,6-11,20,23H,5,12-13H2,1-2H3.
What are the key properties of 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one?
2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one has a molecular weight of 395.89 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,8-naphthyridin-2-yl)-3-[3-(dimethylamino)propylamino]-3H-isoindol-1-one is sourced from PubChem (CID 19867671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).