7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one

C22H25N7OS — CID 139911889

IUPAC7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCn1ccnc1CCc1cn(-c2nccs2)c2nc(N3CCC(N)C3)ccc2c1=O
InChIInChI=1S/C22H25N7OS/c1-2-27-11-8-24-18(27)5-3-15-13-29(22-25-9-12-31-22)21-17(20(15)30)4-6-19(26-21)28-10-7-16(23)14-28/h4,6,8-9,11-13,16H,2-3,5,7,10,14,23H2,1H3
InChIKeyIOWUEYUMVCBHRZ-UHFFFAOYSA-N
MW435.56 g/mol
LogP2.38
Rot. Bonds6

About 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one

7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one (PubChem CID 139911889) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
PubChem CID139911889
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCn1ccnc1CCc1cn(-c2nccs2)c2nc(N3CCC(N)C3)ccc2c1=O
InChIInChI=1S/C22H25N7OS/c1-2-27-11-8-24-18(27)5-3-15-13-29(22-25-9-12-31-22)21-17(20(15)30)4-6-19(26-21)28-10-7-16(23)14-28/h4,6,8-9,11-13,16H,2-3,5,7,10,14,23H2,1H3
InChIKeyIOWUEYUMVCBHRZ-UHFFFAOYSA-N
XLogP2.38
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one (CID 139911889) is 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one is CCn1ccnc1CCc1cn(-c2nccs2)c2nc(N3CCC(N)C3)ccc2c1=O.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?
The InChIKey is IOWUEYUMVCBHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-2-27-11-8-24-18(27)5-3-15-13-29(22-25-9-12-31-22)21-17(20(15)30)4-6-19(26-21)28-10-7-16(23)14-28/h4,6,8-9,11-13,16H,2-3,5,7,10,14,23H2,1H3.
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?
7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 435.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-3-[2-(1-ethylimidazol-2-yl)ethyl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 139911889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).