2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid

C22H20ClN3O3 — CID 21288073

IUPAC2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid
SMILESCC(C)(C)C1(CC(=O)O)c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C22H20ClN3O3/c1-21(2,3)22(12-18(27)28)15-7-5-4-6-14(15)20(29)26(22)17-11-9-13-8-10-16(23)24-19(13)25-17/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyCBNLVSSUPROGRV-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.66
Rot. Bonds3

About 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid

2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid (PubChem CID 21288073) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid
PubChem CID21288073
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid
SMILESCC(C)(C)C1(CC(=O)O)c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C22H20ClN3O3/c1-21(2,3)22(12-18(27)28)15-7-5-4-6-14(15)20(29)26(22)17-11-9-13-8-10-16(23)24-19(13)25-17/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyCBNLVSSUPROGRV-UHFFFAOYSA-N
XLogP4.66
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid?
The IUPAC name of 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid (CID 21288073) is 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid?
The canonical SMILES for 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid is CC(C)(C)C1(CC(=O)O)c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid?
The InChIKey is CBNLVSSUPROGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-21(2,3)22(12-18(27)28)15-7-5-4-6-14(15)20(29)26(22)17-11-9-13-8-10-16(23)24-19(13)25-17/h4-11H,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid?
2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid has a molecular weight of 409.87 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-2-(7-chloro-1,8-naphthyridin-2-yl)-3-oxoisoindol-1-yl]acetic acid is sourced from PubChem (CID 21288073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).